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Chemical ID: 5917896

COc1ccc(cc1)NC(=O)N(CC(=O)N(Cc2ccccc2)Cc3cccs3)C4CC4

Chemical ID:

5917896

Name [?]:

N-benzyl-2-[cyclopropyl-[(4-methoxyphenyl)carbamoyl]amino]-N-(2-thienylmethyl)acetamide

SMILES [?]:

COc1ccc(cc1)NC(=O)N(CC(=O)N(Cc2ccccc2)Cc3cccs3)C4CC4

InChi [?]:

InChI=1/C25H27N3O3S/c1-31-22-13-9-20(10-14-22)26-25(30)28(21-11-12-21)18-24(29)27(17-23-8-5-15-32-23)16-19-6-3-2-4-7-19/h2-10,13-15,21H,11-12,16-18H2,1H3,(H,26,30)

InChi Info:

AuxInfo=1/1/N:1,21,20,22,27,19,23,26,5,7,31,32,4,8,28,17,24,13,18,6,30,3,25,14,10,9,16,12,15,11,2,29/E:(3,4)(6,7)(9,10)(11,12)(13,14)/rA:32nCOCCCCCCNCONCCONCCCCCCCCCCCCSCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;d14;s14;s16;s17;s18;d19;s20;d21;d18s22;s16;s24;d25;s26;d27;s25s28;s12;s30;s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₇N₃O₃S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	11.7316
Area:	672.385
Solvation:	-5.07797
Coulombic:	-55.7641

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	12
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	449.566
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	3.31
LogP (Chemaxon):	3.88

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