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Chemical ID: 6030485

CCCNC(=O)Cc1csc(n1)NC(=O)CN(C(C)C)C(=O)c2ccc(cc2)C

Chemical ID:

6030485

Name [?]:

N-isopropyl-4-methyl-N-[[4-(propylcarbamoylmethyl)thiazol-2-yl]carbamoylmethyl]benzamide

SMILES [?]:

CCCNC(=O)Cc1csc(n1)NC(=O)CN(C(C)C)C(=O)c2ccc(cc2)C

InChi [?]:

InChI=1/C21H28N4O3S/c1-5-10-22-18(26)11-17-13-29-21(23-17)24-19(27)12-25(14(2)3)20(28)16-8-6-15(4)7-9-16/h6-9,13-14H,5,10-12H2,1-4H3,(H,22,26)(H,23,24,27)

InChi Info:

AuxInfo=1/1/N:1,19,20,29,2,25,27,24,28,3,7,16,9,18,26,23,8,5,14,21,11,4,12,13,17,6,15,22,10/E:(2,3)(6,7)(8,9)/rA:29nCCCNCOCCCSCNNCOCNCCCCOCCCCCCC/rB:s1;s2;s3;s4;d5;s5;s7;d8;s9;s10;s8d11;s11;s13;d14;s14;s16;s17;s18;s18;s17;d21;s21;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₈N₄O₃S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	11.2453
Area:	661.718
Solvation:	-5.29768
Coulombic:	-62.6889

Bond Count [?]

All:	30
Single:	22
Double:	8
Rotors:	12
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	416.538
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	2.52
LogP (Chemaxon):	2.98

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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