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Chemical ID: 5892428

COc1ccccc1N2CCN(CC2)c3ccc(cc3C(=O)N4CCCC4)NC(=O)c5cccs5

Chemical ID:

5892428

Name [?]:

N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylcarbonyl-phenyl]thiophene-2-carboxamide

SMILES [?]:

COc1ccccc1N2CCN(CC2)c3ccc(cc3C(=O)N4CCCC4)NC(=O)c5cccs5

InChi [?]:

InChI=1/C27H30N4O3S/c1-34-24-8-3-2-7-23(24)30-16-14-29(15-17-30)22-11-10-20(28-26(32)25-9-6-18-35-25)19-21(22)27(33)31-12-4-5-13-31/h2-3,6-11,18-19H,4-5,12-17H2,1H3,(H,28,32)

InChi Info:

AuxInfo=1/1/N:1,6,5,25,26,33,7,4,32,17,16,24,27,11,13,10,14,34,19,18,20,15,8,3,31,29,21,28,12,9,23,30,22,2,35/E:(4,5)(12,13)(14,15)(16,17)/rA:35nCOCCCCCCNCCNCCCCCCCCCONCCCCNCOCCCCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;s12;s9s13;s12;s15;d16;s17;d18;d15s19;s20;d21;s21;s23;s24;s25;s23s26;s18;s28;d29;s29;d31;s32;d33;s31s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₀N₄O₃S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	12.2149
Area:	730.691
Solvation:	-6.05235
Coulombic:	-58.9069

Bond Count [?]

All:	39
Single:	29
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	490.618
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.01
LogP (Chemaxon):	3.95

Name Annotations

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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