1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-N-[(4-chlorophenyl)methyl]indole-3-carboxamide

C31H31ClN4OS — CID 58968307

IUPAC1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-N-[(4-chlorophenyl)methyl]indole-3-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1cn(CCCN2CCC(c3nc4ccccc4s3)CC2)c2ccccc12
InChIInChI=1S/C31H31ClN4OS/c32-24-12-10-22(11-13-24)20-33-30(37)26-21-36(28-8-3-1-6-25(26)28)17-5-16-35-18-14-23(15-19-35)31-34-27-7-2-4-9-29(27)38-31/h1-4,6-13,21,23H,5,14-20H2,(H,33,37)
InChIKeyIGZDOKZKGATPAY-UHFFFAOYSA-N
MW543.14 g/mol
LogP7.10
Rot. Bonds8

About 1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-N-[(4-chlorophenyl)methyl]indole-3-carboxamide

1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-N-[(4-chlorophenyl)methyl]indole-3-carboxamide (PubChem CID 58968307) has the molecular formula C31H31ClN4OS and a molecular weight of 543.14 g/mol. Its IUPAC name is 1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-N-[(4-chlorophenyl)methyl]indole-3-carboxamide.

Molecular Properties

Compound Name1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-N-[(4-chlorophenyl)methyl]indole-3-carboxamide
PubChem CID58968307
Molecular FormulaC31H31ClN4OS
Molecular Weight543.14 g/mol
Exact Mass542.19
IUPAC Name1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-N-[(4-chlorophenyl)methyl]indole-3-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1cn(CCCN2CCC(c3nc4ccccc4s3)CC2)c2ccccc12
InChIInChI=1S/C31H31ClN4OS/c32-24-12-10-22(11-13-24)20-33-30(37)26-21-36(28-8-3-1-6-25(26)28)17-5-16-35-18-14-23(15-19-35)31-34-27-7-2-4-9-29(27)38-31/h1-4,6-13,21,23H,5,14-20H2,(H,33,37)
InChIKeyIGZDOKZKGATPAY-UHFFFAOYSA-N
XLogP7.10
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.14
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-N-[(4-chlorophenyl)methyl]indole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-N-[(4-chlorophenyl)methyl]indole-3-carboxamide?
The IUPAC name of 1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-N-[(4-chlorophenyl)methyl]indole-3-carboxamide (CID 58968307) is 1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-N-[(4-chlorophenyl)methyl]indole-3-carboxamide.
What is the SMILES notation for 1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-N-[(4-chlorophenyl)methyl]indole-3-carboxamide?
The canonical SMILES for 1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-N-[(4-chlorophenyl)methyl]indole-3-carboxamide is O=C(NCc1ccc(Cl)cc1)c1cn(CCCN2CCC(c3nc4ccccc4s3)CC2)c2ccccc12.
What is the InChIKey of 1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-N-[(4-chlorophenyl)methyl]indole-3-carboxamide?
The InChIKey is IGZDOKZKGATPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN4OS/c32-24-12-10-22(11-13-24)20-33-30(37)26-21-36(28-8-3-1-6-25(26)28)17-5-16-35-18-14-23(15-19-35)31-34-27-7-2-4-9-29(27)38-31/h1-4,6-13,21,23H,5,14-20H2,(H,33,37).
What are the key properties of 1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-N-[(4-chlorophenyl)methyl]indole-3-carboxamide?
1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-N-[(4-chlorophenyl)methyl]indole-3-carboxamide has a molecular weight of 543.14 g/mol, XLogP of 7.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-N-[(4-chlorophenyl)methyl]indole-3-carboxamide is sourced from PubChem (CID 58968307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).