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

C34H33ClN4OS — CID 163216035

IUPAC3-[[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]methyl]-1H-indole-5-carbonitrile
SMILESCCCCc1sc(C2CCN(Cc3c[nH]c4ccc(C#N)cc34)CC2)nc1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C34H33ClN4OS/c1-2-3-4-32-33(24-6-10-28(11-7-24)40-29-12-8-27(35)9-13-29)38-34(41-32)25-15-17-39(18-16-25)22-26-21-37-31-14-5-23(20-36)19-30(26)31/h5-14,19,21,25,37H,2-4,15-18,22H2,1H3
InChIKeyAVDWBSJHFJGZCW-UHFFFAOYSA-N
MW581.19 g/mol
LogP9.33
Rot. Bonds9

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

3-[[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]methyl]-1H-indole-5-carbonitrile (PubChem CID 163216035) has the molecular formula C34H33ClN4OS and a molecular weight of 581.19 g/mol. Its IUPAC name is 3-[[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]methyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]methyl]-1H-indole-5-carbonitrile
PubChem CID163216035
Molecular FormulaC34H33ClN4OS
Molecular Weight581.19 g/mol
Exact Mass580.21
IUPAC Name3-[[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]methyl]-1H-indole-5-carbonitrile
SMILESCCCCc1sc(C2CCN(Cc3c[nH]c4ccc(C#N)cc34)CC2)nc1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C34H33ClN4OS/c1-2-3-4-32-33(24-6-10-28(11-7-24)40-29-12-8-27(35)9-13-29)38-34(41-32)25-15-17-39(18-16-25)22-26-21-37-31-14-5-23(20-36)19-30(26)31/h5-14,19,21,25,37H,2-4,15-18,22H2,1H3
InChIKeyAVDWBSJHFJGZCW-UHFFFAOYSA-N
XLogP9.33
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.19
LogP ≤ 59.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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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-[2-[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]-1H-indole-5-carbonitrile
CID 163216017
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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]methyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]methyl]-1H-indole-5-carbonitrile (CID 163216035) is 3-[[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]methyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]methyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]methyl]-1H-indole-5-carbonitrile is CCCCc1sc(C2CCN(Cc3c[nH]c4ccc(C#N)cc34)CC2)nc1-c1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-[[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]methyl]-1H-indole-5-carbonitrile?
The InChIKey is AVDWBSJHFJGZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClN4OS/c1-2-3-4-32-33(24-6-10-28(11-7-24)40-29-12-8-27(35)9-13-29)38-34(41-32)25-15-17-39(18-16-25)22-26-21-37-31-14-5-23(20-36)19-30(26)31/h5-14,19,21,25,37H,2-4,15-18,22H2,1H3.
What are the key properties of 3-[[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]methyl]-1H-indole-5-carbonitrile?
3-[[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]methyl]-1H-indole-5-carbonitrile has a molecular weight of 581.19 g/mol, XLogP of 9.33, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]methyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 163216035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).