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Chemical ID: 6030796

COc1ccc(cc1)CN(CCc2ccc(c(c2)OC)OC)Cc3nc(cs3)C(=O)N4CCCCC4

Chemical ID:

6030796

Name [?]:

[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]amino]methyl]thiazol-4-yl]-(1-piperidyl)methanone

SMILES [?]:

COc1ccc(cc1)CN(CCc2ccc(c(c2)OC)OC)Cc3nc(cs3)C(=O)N4CCCCC4

InChi [?]:

InChI=1/C28H35N3O4S/c1-33-23-10-7-22(8-11-23)18-30(16-13-21-9-12-25(34-2)26(17-21)35-3)19-27-29-24(20-36-27)28(32)31-14-5-4-6-15-31/h7-12,17,20H,4-6,13-16,18-19H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,22,20,34,33,35,5,7,14,4,8,15,12,32,36,11,18,9,23,27,13,6,3,26,16,17,24,29,25,10,31,30,2,21,19,28/E:(5,6)(7,8)(10,11)(14,15)/rA:36cCOCCCCCCCNCCCCCCCCOCOCCCNCCSCONCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;s13;d14;s15;d16;d13s17;s17;s19;s16;s21;s10;s23;d24;s25;d26;s24s27;s26;d29;s29;s31;s32;s33;s34;s31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₅N₃O₄S
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	11.3826
Area:	755.111
Solvation:	-7.49514
Coulombic:	-51.4936

Bond Count [?]

All:	39
Single:	30
Double:	9
Rotors:	12
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	509.661
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	3.77
LogP (Chemaxon):	3.86

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