1-[3-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-N-(3-methoxypropyl)piperidine-4-carboxamide

About 1-[3-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-N-(3-methoxypropyl)piperidine-4-carboxamide

1-[3-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-N-(3-methoxypropyl)piperidine-4-carboxamide (PubChem CID 56525660) has the molecular formula C23H34N4O3S and a molecular weight of 446.62 g/mol. Its IUPAC name is 1-[3-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-N-(3-methoxypropyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name	1-[3-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-N-(3-methoxypropyl)piperidine-4-carboxamide
PubChem CID	56525660
Molecular Formula	C23H34N4O3S
Molecular Weight	446.62 g/mol
Exact Mass	446.24
IUPAC Name	1-[3-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-N-(3-methoxypropyl)piperidine-4-carboxamide
SMILES	COCCCNC(=O)C1CCN(CCC(=O)Nc2sc3c(c2C#N)CCC(C)C3)CC1
InChI	InChI=1S/C23H34N4O3S/c1-16-4-5-18-19(15-24)23(31-20(18)14-16)26-21(28)8-12-27-10-6-17(7-11-27)22(29)25-9-3-13-30-2/h16-17H,3-14H2,1-2H3,(H,25,29)(H,26,28)
InChIKey	KZPNCMYPRXRGJS-UHFFFAOYSA-N
XLogP	2.94
TPSA	94.46 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.62
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-N-(3-methoxypropyl)piperidine-4-carboxamide?

The IUPAC name of 1-[3-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-N-(3-methoxypropyl)piperidine-4-carboxamide (CID 56525660) is 1-[3-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-N-(3-methoxypropyl)piperidine-4-carboxamide.

What is the SMILES notation for 1-[3-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-N-(3-methoxypropyl)piperidine-4-carboxamide?

The canonical SMILES for 1-[3-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-N-(3-methoxypropyl)piperidine-4-carboxamide is COCCCNC(=O)C1CCN(CCC(=O)Nc2sc3c(c2C#N)CCC(C)C3)CC1.

What is the InChIKey of 1-[3-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-N-(3-methoxypropyl)piperidine-4-carboxamide?

The InChIKey is KZPNCMYPRXRGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O3S/c1-16-4-5-18-19(15-24)23(31-20(18)14-16)26-21(28)8-12-27-10-6-17(7-11-27)22(29)25-9-3-13-30-2/h16-17H,3-14H2,1-2H3,(H,25,29)(H,26,28).

What are the key properties of 1-[3-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-N-(3-methoxypropyl)piperidine-4-carboxamide?

1-[3-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-N-(3-methoxypropyl)piperidine-4-carboxamide has a molecular weight of 446.62 g/mol, XLogP of 2.94, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-N-(3-methoxypropyl)piperidine-4-carboxamide is sourced from PubChem (CID 56525660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).