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Chemical ID: 6032853

Cc1ccccc1N2CCN(CC2)C(=O)Cc3csc(n3)NC(=O)CN(C(C)C)C(=O)c4ccccc4

Chemical ID:

6032853

Name [?]:

N-isopropyl-N-[[4-[[4-(o-tolyl)piperazin-1-yl]carbonylmethyl]thiazol-2-yl]carbamoylmethyl]benzamide

SMILES [?]:

Cc1ccccc1N2CCN(CC2)C(=O)Cc3csc(n3)NC(=O)CN(C(C)C)C(=O)c4ccccc4

InChi [?]:

InChI=1/C28H33N5O3S/c1-20(2)33(27(36)22-10-5-4-6-11-22)18-25(34)30-28-29-23(19-37-28)17-26(35)32-15-13-31(14-16-32)24-12-8-7-9-21(24)3/h4-12,19-20H,13-18H2,1-3H3,(H,29,30,34)

InChi Info:

AuxInfo=1/1/N:28,29,1,35,34,36,4,5,3,33,37,6,9,13,10,12,16,25,18,27,2,32,17,7,23,14,30,20,21,22,8,11,26,24,15,31,19/E:(1,2)(5,6)(10,11)(13,14)(15,16)/rA:37nCCCCCCCNCCNCCCOCCCSCNNCOCNCCCCOCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;s11;s8s12;s11;d14;s14;s16;d17;s18;s19;s17d20;s20;s22;d23;s23;s25;s26;s27;s27;s26;d30;s30;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₃N₅O₃S
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	13.0383
Area:	769.236
Solvation:	-6.19257
Coulombic:	-64.9541

Bond Count [?]

All:	40
Single:	29
Double:	11
Rotors:	11
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	519.66
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.48
LogP (Chemaxon):	4.37

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value