1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-N-[(3-chlorophenyl)methyl]-7-methoxyindole-3-carboxamide

C32H33ClN4O2S — CID 58967584

IUPAC1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-N-[(3-chlorophenyl)methyl]-7-methoxyindole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCc3cccc(Cl)c3)cn(CCCN3CCC(c4nc5ccccc5s4)CC3)c12
InChIInChI=1S/C32H33ClN4O2S/c1-39-28-11-5-9-25-26(31(38)34-20-22-7-4-8-24(33)19-22)21-37(30(25)28)16-6-15-36-17-13-23(14-18-36)32-35-27-10-2-3-12-29(27)40-32/h2-5,7-12,19,21,23H,6,13-18,20H2,1H3,(H,34,38)
InChIKeyAOSJNIGURRUSTR-UHFFFAOYSA-N
MW573.16 g/mol
LogP7.11
Rot. Bonds9

About 1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-N-[(3-chlorophenyl)methyl]-7-methoxyindole-3-carboxamide

1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-N-[(3-chlorophenyl)methyl]-7-methoxyindole-3-carboxamide (PubChem CID 58967584) has the molecular formula C32H33ClN4O2S and a molecular weight of 573.16 g/mol. Its IUPAC name is 1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-N-[(3-chlorophenyl)methyl]-7-methoxyindole-3-carboxamide.

Molecular Properties

Compound Name1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-N-[(3-chlorophenyl)methyl]-7-methoxyindole-3-carboxamide
PubChem CID58967584
Molecular FormulaC32H33ClN4O2S
Molecular Weight573.16 g/mol
Exact Mass572.20
IUPAC Name1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-N-[(3-chlorophenyl)methyl]-7-methoxyindole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCc3cccc(Cl)c3)cn(CCCN3CCC(c4nc5ccccc5s4)CC3)c12
InChIInChI=1S/C32H33ClN4O2S/c1-39-28-11-5-9-25-26(31(38)34-20-22-7-4-8-24(33)19-22)21-37(30(25)28)16-6-15-36-17-13-23(14-18-36)32-35-27-10-2-3-12-29(27)40-32/h2-5,7-12,19,21,23H,6,13-18,20H2,1H3,(H,34,38)
InChIKeyAOSJNIGURRUSTR-UHFFFAOYSA-N
XLogP7.11
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.16
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]-7-methoxyindole-3-carboxamide?
The IUPAC name of 1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-N-[(3-chlorophenyl)methyl]-7-methoxyindole-3-carboxamide (CID 58967584) is 1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-N-[(3-chlorophenyl)methyl]-7-methoxyindole-3-carboxamide.
What is the SMILES notation for 1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-N-[(3-chlorophenyl)methyl]-7-methoxyindole-3-carboxamide?
The canonical SMILES for 1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-N-[(3-chlorophenyl)methyl]-7-methoxyindole-3-carboxamide is COc1cccc2c(C(=O)NCc3cccc(Cl)c3)cn(CCCN3CCC(c4nc5ccccc5s4)CC3)c12.
What is the InChIKey of 1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-N-[(3-chlorophenyl)methyl]-7-methoxyindole-3-carboxamide?
The InChIKey is AOSJNIGURRUSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN4O2S/c1-39-28-11-5-9-25-26(31(38)34-20-22-7-4-8-24(33)19-22)21-37(30(25)28)16-6-15-36-17-13-23(14-18-36)32-35-27-10-2-3-12-29(27)40-32/h2-5,7-12,19,21,23H,6,13-18,20H2,1H3,(H,34,38).
What are the key properties of 1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-N-[(3-chlorophenyl)methyl]-7-methoxyindole-3-carboxamide?
1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-N-[(3-chlorophenyl)methyl]-7-methoxyindole-3-carboxamide has a molecular weight of 573.16 g/mol, XLogP of 7.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 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]-7-methoxyindole-3-carboxamide is sourced from PubChem (CID 58967584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).