1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide

C33H36N4O2S — CID 58967713

IUPAC1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCc3cccc(C)c3)cn(CCCN3CCC(c4nc5ccccc5s4)CC3)c12
InChIInChI=1S/C33H36N4O2S/c1-23-8-5-9-24(20-23)21-34-32(38)27-22-37(31-26(27)10-6-12-29(31)39-2)17-7-16-36-18-14-25(15-19-36)33-35-28-11-3-4-13-30(28)40-33/h3-6,8-13,20,22,25H,7,14-19,21H2,1-2H3,(H,34,38)
InChIKeyWBEOUVYTNFDNFP-UHFFFAOYSA-N
MW552.74 g/mol
LogP6.77
Rot. Bonds9

About 1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide

1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide (PubChem CID 58967713) has the molecular formula C33H36N4O2S and a molecular weight of 552.74 g/mol. Its IUPAC name is 1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide.

Molecular Properties

Compound Name1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide
PubChem CID58967713
Molecular FormulaC33H36N4O2S
Molecular Weight552.74 g/mol
Exact Mass552.26
IUPAC Name1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCc3cccc(C)c3)cn(CCCN3CCC(c4nc5ccccc5s4)CC3)c12
InChIInChI=1S/C33H36N4O2S/c1-23-8-5-9-24(20-23)21-34-32(38)27-22-37(31-26(27)10-6-12-29(31)39-2)17-7-16-36-18-14-25(15-19-36)33-35-28-11-3-4-13-30(28)40-33/h3-6,8-13,20,22,25H,7,14-19,21H2,1-2H3,(H,34,38)
InChIKeyWBEOUVYTNFDNFP-UHFFFAOYSA-N
XLogP6.77
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.74
LogP ≤ 56.77
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]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide?
The IUPAC name of 1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide (CID 58967713) is 1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide.
What is the SMILES notation for 1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide?
The canonical SMILES for 1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide is COc1cccc2c(C(=O)NCc3cccc(C)c3)cn(CCCN3CCC(c4nc5ccccc5s4)CC3)c12.
What is the InChIKey of 1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide?
The InChIKey is WBEOUVYTNFDNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O2S/c1-23-8-5-9-24(20-23)21-34-32(38)27-22-37(31-26(27)10-6-12-29(31)39-2)17-7-16-36-18-14-25(15-19-36)33-35-28-11-3-4-13-30(28)40-33/h3-6,8-13,20,22,25H,7,14-19,21H2,1-2H3,(H,34,38).
What are the key properties of 1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide?
1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide has a molecular weight of 552.74 g/mol, XLogP of 6.77, 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]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide is sourced from PubChem (CID 58967713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).