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

C29H36N4O2S — CID 58968310

IUPAC1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxy-N-(2-methylpropyl)indole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCC(C)C)cn(CCCN3CCC(c4nc5ccccc5s4)CC3)c12
InChIInChI=1S/C29H36N4O2S/c1-20(2)18-30-28(34)23-19-33(27-22(23)8-6-10-25(27)35-3)15-7-14-32-16-12-21(13-17-32)29-31-24-9-4-5-11-26(24)36-29/h4-6,8-11,19-21H,7,12-18H2,1-3H3,(H,30,34)
InChIKeyKWQRLTVZMPOYJO-UHFFFAOYSA-N
MW504.70 g/mol
LogP5.92
Rot. Bonds9

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

1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxy-N-(2-methylpropyl)indole-3-carboxamide (PubChem CID 58968310) has the molecular formula C29H36N4O2S and a molecular weight of 504.70 g/mol. Its IUPAC name is 1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxy-N-(2-methylpropyl)indole-3-carboxamide.

Molecular Properties

Compound Name1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxy-N-(2-methylpropyl)indole-3-carboxamide
PubChem CID58968310
Molecular FormulaC29H36N4O2S
Molecular Weight504.70 g/mol
Exact Mass504.26
IUPAC Name1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxy-N-(2-methylpropyl)indole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCC(C)C)cn(CCCN3CCC(c4nc5ccccc5s4)CC3)c12
InChIInChI=1S/C29H36N4O2S/c1-20(2)18-30-28(34)23-19-33(27-22(23)8-6-10-25(27)35-3)15-7-14-32-16-12-21(13-17-32)29-31-24-9-4-5-11-26(24)36-29/h4-6,8-11,19-21H,7,12-18H2,1-3H3,(H,30,34)
InChIKeyKWQRLTVZMPOYJO-UHFFFAOYSA-N
XLogP5.92
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.70
LogP ≤ 55.92
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-(2-methylpropyl)indole-3-carboxamide?
The IUPAC name of 1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxy-N-(2-methylpropyl)indole-3-carboxamide (CID 58968310) is 1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxy-N-(2-methylpropyl)indole-3-carboxamide.
What is the SMILES notation for 1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxy-N-(2-methylpropyl)indole-3-carboxamide?
The canonical SMILES for 1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxy-N-(2-methylpropyl)indole-3-carboxamide is COc1cccc2c(C(=O)NCC(C)C)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-(2-methylpropyl)indole-3-carboxamide?
The InChIKey is KWQRLTVZMPOYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O2S/c1-20(2)18-30-28(34)23-19-33(27-22(23)8-6-10-25(27)35-3)15-7-14-32-16-12-21(13-17-32)29-31-24-9-4-5-11-26(24)36-29/h4-6,8-11,19-21H,7,12-18H2,1-3H3,(H,30,34).
What are the key properties of 1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxy-N-(2-methylpropyl)indole-3-carboxamide?
1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxy-N-(2-methylpropyl)indole-3-carboxamide has a molecular weight of 504.70 g/mol, XLogP of 5.92, 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-(2-methylpropyl)indole-3-carboxamide is sourced from PubChem (CID 58968310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).