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Chemical ID: 6031974

COCCNC(=O)c1csc(n1)CN(Cc2ccc(cc2)OCc3ccccc3)Cc4ccc(cc4)F

Chemical ID:

6031974

Name [?]:

2-[[(4-benzyloxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(2-methoxyethyl)thiazole-4-carboxamide

SMILES [?]:

COCCNC(=O)c1csc(n1)CN(Cc2ccc(cc2)OCc3ccccc3)Cc4ccc(cc4)F

InChi [?]:

InChI=1/C29H30FN3O3S/c1-35-16-15-31-29(34)27-21-37-28(32-27)19-33(17-22-7-11-25(30)12-8-22)18-23-9-13-26(14-10-23)36-20-24-5-3-2-4-6-24/h2-14,21H,15-20H2,1H3,(H,31,34)

InChi Info:

AuxInfo=1/1/N:1,27,26,28,25,29,32,36,17,21,33,35,18,20,4,3,30,15,13,23,9,31,16,24,34,19,8,11,6,37,5,12,14,7,2,22,10/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:37cCOCCNCOCCSCNCNCCCCCCCOCCCCCCCCCCCCCCF/rB:s1;s2;s3;s4;s5;d6;s6;d8;s9;s10;s8d11;s11;s13;s14;s15;s16;d17;s18;d19;d16s20;s19;s22;s23;s24;d25;s26;d27;d24s28;s14;s30;s31;d32;s33;d34;d31s35;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₀FN₃O₃S
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	12.8024
Area:	788.992
Solvation:	-6.92243
Coulombic:	-55.3781

Bond Count [?]

All:	40
Single:	28
Double:	12
Rotors:	14
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	519.631
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.72
LogP (Chemaxon):	4.89

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