3-[2-[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]-1H-indole-5-carbonitrile

C35H35ClN4OS — CID 163216017

IUPAC3-[2-[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]-1H-indole-5-carbonitrile
SMILESCCCCc1sc(C2CCN(CCc3c[nH]c4ccc(C#N)cc34)CC2)nc1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C35H35ClN4OS/c1-2-3-4-33-34(25-6-10-29(11-7-25)41-30-12-8-28(36)9-13-30)39-35(42-33)26-15-18-40(19-16-26)20-17-27-23-38-32-14-5-24(22-37)21-31(27)32/h5-14,21,23,26,38H,2-4,15-20H2,1H3
InChIKeyWLGCBMGNOBTBFC-UHFFFAOYSA-N
MW595.21 g/mol
LogP9.37
Rot. Bonds10

About 3-[2-[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]-1H-indole-5-carbonitrile

3-[2-[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]-1H-indole-5-carbonitrile (PubChem CID 163216017) has the molecular formula C35H35ClN4OS and a molecular weight of 595.21 g/mol. Its IUPAC name is 3-[2-[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[2-[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]-1H-indole-5-carbonitrile
PubChem CID163216017
Molecular FormulaC35H35ClN4OS
Molecular Weight595.21 g/mol
Exact Mass594.22
IUPAC Name3-[2-[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]-1H-indole-5-carbonitrile
SMILESCCCCc1sc(C2CCN(CCc3c[nH]c4ccc(C#N)cc34)CC2)nc1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C35H35ClN4OS/c1-2-3-4-33-34(25-6-10-29(11-7-25)41-30-12-8-28(36)9-13-30)39-35(42-33)26-15-18-40(19-16-26)20-17-27-23-38-32-14-5-24(22-37)21-31(27)32/h5-14,21,23,26,38H,2-4,15-20H2,1H3
InChIKeyWLGCBMGNOBTBFC-UHFFFAOYSA-N
XLogP9.37
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.21
LogP ≤ 59.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Rage/sert-IN-1
CID 163216009
3-[4-[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 163216025
3-[4-[4-[4-[4-(4-chlorophenoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 163216032
3-[4-[4-[4-[4-(4-chlorophenoxy)phenyl]-5-ethyl-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 163216037
3-[4-[4-[4-[4-(4-chlorophenoxy)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 163216038
3-[4-[4-[4-[4-(4-chlorophenoxy)phenyl]-5-propyl-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 163216056
3-[3-[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propyl]-1H-indole-5-carbonitrile
CID 163215993
3-[4-[4-[5-Butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1-propan-2-ylindole-5-carbonitrile
CID 163216011
3-[4-[4-[4-[4-(4-Chlorophenoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1-methylindole-5-carbonitrile
CID 163216015
3-[4-[4-[5-Butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1-propylindole-5-carbonitrile
CID 163216019
3-[[4-[5-Butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]methyl]-1-methylindole-5-carbonitrile
CID 163216022
3-[[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]methyl]-1H-indole-5-carbonitrile
CID 163216035

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[2-[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]-1H-indole-5-carbonitrile (CID 163216017) is 3-[2-[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[2-[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[2-[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]-1H-indole-5-carbonitrile is CCCCc1sc(C2CCN(CCc3c[nH]c4ccc(C#N)cc34)CC2)nc1-c1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-[2-[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]-1H-indole-5-carbonitrile?
The InChIKey is WLGCBMGNOBTBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35ClN4OS/c1-2-3-4-33-34(25-6-10-29(11-7-25)41-30-12-8-28(36)9-13-30)39-35(42-33)26-15-18-40(19-16-26)20-17-27-23-38-32-14-5-24(22-37)21-31(27)32/h5-14,21,23,26,38H,2-4,15-20H2,1H3.
What are the key properties of 3-[2-[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]-1H-indole-5-carbonitrile?
3-[2-[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]-1H-indole-5-carbonitrile has a molecular weight of 595.21 g/mol, XLogP of 9.37, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 163216017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).