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Chemical ID: 5926512

CCC(C)N(CCC(=O)Nc1nnc(s1)c2ccc(cc2)OC)C(=O)c3ccc(cc3)Cl

Chemical ID:

5926512

Name [?]:

4-chloro-N-[2-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]ethyl]-N-sec-butyl-benzamide

SMILES [?]:

CCC(C)N(CCC(=O)Nc1nnc(s1)c2ccc(cc2)OC)C(=O)c3ccc(cc3)Cl

InChi [?]:

InChI=1/C23H25ClN4O3S/c1-4-15(2)28(22(30)17-5-9-18(24)10-6-17)14-13-20(29)25-23-27-26-21(32-23)16-7-11-19(31-3)12-8-16/h5-12,15H,4,13-14H2,1-3H3,(H,25,27,29)

InChi Info:

AuxInfo=1/1/N:1,4,23,2,27,31,17,21,28,30,18,20,7,6,3,16,26,29,19,8,14,24,11,32,10,13,12,5,9,25,22,15/E:(5,6)(7,8)(9,10)(11,12)/rA:32cCCCCNCCCONCNNCSCCCCCCOCCOCCCCCCCl/rB:s1;s2;s3;s3;s5;s6;s7;d8;s8;s10;d11;s12;d13;s11s14;s14;s16;d17;s18;d19;d16s20;s19;s22;s5;d24;s24;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₅ClN₄O₃S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	12.8791
Area:	726.311
Solvation:	-5.27863
Coulombic:	-50.5856

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	11
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	472.988
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.43
LogP (Chemaxon):	4.16

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

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Chemical Mix	Source	External ID	Descriptor	Value