(3S)-N-[(1-methylimidazol-2-yl)methyl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-3-thiophen-3-ylbutanamide

C23H27N3OS — CID 142110963

About (3S)-N-[(1-methylimidazol-2-yl)methyl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-3-thiophen-3-ylbutanamide

(3S)-N-[(1-methylimidazol-2-yl)methyl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-3-thiophen-3-ylbutanamide (PubChem CID 142110963) has the molecular formula C23H27N3OS and a molecular weight of 393.56 g/mol. Its IUPAC name is (3S)-N-[(1-methylimidazol-2-yl)methyl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-3-thiophen-3-ylbutanamide.

Molecular Properties

• Compound Name: (3S)-N-[(1-methylimidazol-2-yl)methyl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-3-thiophen-3-ylbutanamide
• PubChem CID: 142110963
• Molecular Formula: C23H27N3OS
• Molecular Weight: 393.56 g/mol
• Exact Mass: 393.19
• IUPAC Name: (3S)-N-[(1-methylimidazol-2-yl)methyl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-3-thiophen-3-ylbutanamide
• SMILES: C[C@@H](CC(=O)N(Cc1nccn1C)c1ccc2c(c1)CCCC2)c1ccsc1
• InChI: InChI=1S/C23H27N3OS/c1-17(20-9-12-28-16-20)13-23(27)26(15-22-24-10-11-25(22)2)21-8-7-18-5-3-4-6-19(18)14-21/h7-12,14,16-17H,3-6,13,15H2,1-2H3/t17-/m0/s1
• InChIKey: DOWOATRUAXVKDP-KRWDZBQOSA-N
• XLogP: 5.09
• TPSA: 38.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.56
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1-methylimidazol-2-yl)methyl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-3-thiophen-3-ylbutanamide?

The IUPAC name of (3S)-N-[(1-methylimidazol-2-yl)methyl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-3-thiophen-3-ylbutanamide (CID 142110963) is (3S)-N-[(1-methylimidazol-2-yl)methyl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-3-thiophen-3-ylbutanamide.

What is the SMILES notation for (3S)-N-[(1-methylimidazol-2-yl)methyl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-3-thiophen-3-ylbutanamide?

The canonical SMILES for (3S)-N-[(1-methylimidazol-2-yl)methyl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-3-thiophen-3-ylbutanamide is C[C@@H](CC(=O)N(Cc1nccn1C)c1ccc2c(c1)CCCC2)c1ccsc1.

What is the InChIKey of (3S)-N-[(1-methylimidazol-2-yl)methyl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-3-thiophen-3-ylbutanamide?

The InChIKey is DOWOATRUAXVKDP-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H27N3OS/c1-17(20-9-12-28-16-20)13-23(27)26(15-22-24-10-11-25(22)2)21-8-7-18-5-3-4-6-19(18)14-21/h7-12,14,16-17H,3-6,13,15H2,1-2H3/t17-/m0/s1.

What are the key properties of (3S)-N-[(1-methylimidazol-2-yl)methyl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-3-thiophen-3-ylbutanamide?

(3S)-N-[(1-methylimidazol-2-yl)methyl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-3-thiophen-3-ylbutanamide has a molecular weight of 393.56 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(1-methylimidazol-2-yl)methyl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-3-thiophen-3-ylbutanamide is sourced from PubChem (CID 142110963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).