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Chemical ID: 5376295

CCOc1ccc(cc1)NC(=O)CSc2nnc(n2C)CCNC(=O)c3ccc(cc3)OC

Chemical ID:

5376295

Name [?]:

N-[2-[5-[(4-ethoxyphenyl)carbamoylmethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxy-benzamide

SMILES [?]:

CCOc1ccc(cc1)NC(=O)CSc2nnc(n2C)CCNC(=O)c3ccc(cc3)OC

InChi [?]:

InChI=1/C23H27N5O4S/c1-4-32-19-11-7-17(8-12-19)25-21(29)15-33-23-27-26-20(28(23)2)13-14-24-22(30)16-5-9-18(31-3)10-6-16/h5-12H,4,13-15H2,1-3H3,(H,24,30)(H,25,29)

InChi Info:

AuxInfo=1/1/N:1,20,33,2,27,31,6,8,28,30,5,9,21,22,13,26,7,29,4,18,11,24,15,23,10,17,16,19,12,25,32,3,14/E:(5,6)(7,8)(9,10)(11,12)/rA:33nCCOCCCCCCNCOCSCNNCNCCCNCOCCCCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;d15;s16;d17;s15s18;s19;s18;s21;s22;s23;d24;s24;s26;d27;s28;d29;d26s30;s29;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₇N₅O₄S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	12.2456
Area:	757.397
Solvation:	-6.68928
Coulombic:	-66.8993

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	13
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	469.558
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	4.11
LogP (Chemaxon):	1.96

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value