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

C31H31ClN4OS — CID 58967583

IUPAC1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-N-[(3-chlorophenyl)methyl]indole-3-carboxamide
SMILESO=C(NCc1cccc(Cl)c1)c1cn(CCCN2CCC(c3nc4ccccc4s3)CC2)c2ccccc12
InChIInChI=1S/C31H31ClN4OS/c32-24-8-5-7-22(19-24)20-33-30(37)26-21-36(28-11-3-1-9-25(26)28)16-6-15-35-17-13-23(14-18-35)31-34-27-10-2-4-12-29(27)38-31/h1-5,7-12,19,21,23H,6,13-18,20H2,(H,33,37)
InChIKeySOYSLMZOCSGTND-UHFFFAOYSA-N
MW543.14 g/mol
LogP7.10
Rot. Bonds8

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

1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-N-[(3-chlorophenyl)methyl]indole-3-carboxamide (PubChem CID 58967583) 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-[(3-chlorophenyl)methyl]indole-3-carboxamide.

Molecular Properties

Compound Name1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-N-[(3-chlorophenyl)methyl]indole-3-carboxamide
PubChem CID58967583
Molecular FormulaC31H31ClN4OS
Molecular Weight543.14 g/mol
Exact Mass542.19
IUPAC Name1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-N-[(3-chlorophenyl)methyl]indole-3-carboxamide
SMILESO=C(NCc1cccc(Cl)c1)c1cn(CCCN2CCC(c3nc4ccccc4s3)CC2)c2ccccc12
InChIInChI=1S/C31H31ClN4OS/c32-24-8-5-7-22(19-24)20-33-30(37)26-21-36(28-11-3-1-9-25(26)28)16-6-15-35-17-13-23(14-18-35)31-34-27-10-2-4-12-29(27)38-31/h1-5,7-12,19,21,23H,6,13-18,20H2,(H,33,37)
InChIKeySOYSLMZOCSGTND-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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-N-[(3-chlorophenyl)methyl]indole-3-carboxamide?
The IUPAC name of 1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-N-[(3-chlorophenyl)methyl]indole-3-carboxamide (CID 58967583) is 1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-N-[(3-chlorophenyl)methyl]indole-3-carboxamide.
What is the SMILES notation for 1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-N-[(3-chlorophenyl)methyl]indole-3-carboxamide?
The canonical SMILES for 1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-N-[(3-chlorophenyl)methyl]indole-3-carboxamide is O=C(NCc1cccc(Cl)c1)c1cn(CCCN2CCC(c3nc4ccccc4s3)CC2)c2ccccc12.
What is the InChIKey of 1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-N-[(3-chlorophenyl)methyl]indole-3-carboxamide?
The InChIKey is SOYSLMZOCSGTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN4OS/c32-24-8-5-7-22(19-24)20-33-30(37)26-21-36(28-11-3-1-9-25(26)28)16-6-15-35-17-13-23(14-18-35)31-34-27-10-2-4-12-29(27)38-31/h1-5,7-12,19,21,23H,6,13-18,20H2,(H,33,37).
What are the key properties of 1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-N-[(3-chlorophenyl)methyl]indole-3-carboxamide?
1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-N-[(3-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-[(3-chlorophenyl)methyl]indole-3-carboxamide is sourced from PubChem (CID 58967583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).