N-[6-[4-[(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]thiophene-2-carboxamide

C25H30N4O4S — CID 42857512

About N-[6-[4-[(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]thiophene-2-carboxamide

N-[6-[4-[(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]thiophene-2-carboxamide (PubChem CID 42857512) has the molecular formula C25H30N4O4S and a molecular weight of 482.61 g/mol. Its IUPAC name is N-[6-[4-[(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[6-[4-[(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]thiophene-2-carboxamide
• PubChem CID: 42857512
• Molecular Formula: C25H30N4O4S
• Molecular Weight: 482.61 g/mol
• Exact Mass: 482.20
• IUPAC Name: N-[6-[4-[(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]thiophene-2-carboxamide
• SMILES: COc1ccc(CN2CCCN(c3ccc(NC(=O)c4cccs4)cn3)CC2)c(OC)c1OC
• InChI: InChI=1S/C25H30N4O4S/c1-31-20-9-7-18(23(32-2)24(20)33-3)17-28-11-5-12-29(14-13-28)22-10-8-19(16-26-22)27-25(30)21-6-4-15-34-21/h4,6-10,15-16H,5,11-14,17H2,1-3H3,(H,27,30)
• InChIKey: NWTQUECQFUKVJH-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 76.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.61
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]thiophene-2-carboxamide?

The IUPAC name of N-[6-[4-[(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]thiophene-2-carboxamide (CID 42857512) is N-[6-[4-[(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[6-[4-[(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]thiophene-2-carboxamide?

The canonical SMILES for N-[6-[4-[(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]thiophene-2-carboxamide is COc1ccc(CN2CCCN(c3ccc(NC(=O)c4cccs4)cn3)CC2)c(OC)c1OC.

What is the InChIKey of N-[6-[4-[(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]thiophene-2-carboxamide?

The InChIKey is NWTQUECQFUKVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4S/c1-31-20-9-7-18(23(32-2)24(20)33-3)17-28-11-5-12-29(14-13-28)22-10-8-19(16-26-22)27-25(30)21-6-4-15-34-21/h4,6-10,15-16H,5,11-14,17H2,1-3H3,(H,27,30).

What are the key properties of N-[6-[4-[(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]thiophene-2-carboxamide?

N-[6-[4-[(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]thiophene-2-carboxamide has a molecular weight of 482.61 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-[(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]thiophene-2-carboxamide is sourced from PubChem (CID 42857512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).