N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

C23H29N3O2S — CID 16589845

About N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (PubChem CID 16589845) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
• PubChem CID: 16589845
• Molecular Formula: C23H29N3O2S
• Molecular Weight: 411.57 g/mol
• Exact Mass: 411.20
• IUPAC Name: N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
• SMILES: O=C(CN1CCC(NC(=O)c2cc3c(s2)CCCCC3)CC1)Nc1ccccc1
• InChI: InChI=1S/C23H29N3O2S/c27-22(24-18-8-4-2-5-9-18)16-26-13-11-19(12-14-26)25-23(28)21-15-17-7-3-1-6-10-20(17)29-21/h2,4-5,8-9,15,19H,1,3,6-7,10-14,16H2,(H,24,27)(H,25,28)
• InChIKey: GSCVEVQNRHWRSG-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.57
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?

The IUPAC name of N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (CID 16589845) is N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.

What is the SMILES notation for N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?

The canonical SMILES for N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is O=C(CN1CCC(NC(=O)c2cc3c(s2)CCCCC3)CC1)Nc1ccccc1.

What is the InChIKey of N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?

The InChIKey is GSCVEVQNRHWRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2S/c27-22(24-18-8-4-2-5-9-18)16-26-13-11-19(12-14-26)25-23(28)21-15-17-7-3-1-6-10-20(17)29-21/h2,4-5,8-9,15,19H,1,3,6-7,10-14,16H2,(H,24,27)(H,25,28).

What are the key properties of N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?

N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide has a molecular weight of 411.57 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is sourced from PubChem (CID 16589845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).