(3S)-1-(azepan-1-yl)-3-[[(S)-cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]butan-1-one

C18H29N3OS — CID 97232910

About (3S)-1-(azepan-1-yl)-3-[[(S)-cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]butan-1-one

(3S)-1-(azepan-1-yl)-3-[[(S)-cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]butan-1-one (PubChem CID 97232910) has the molecular formula C18H29N3OS and a molecular weight of 335.52 g/mol. Its IUPAC name is (3S)-1-(azepan-1-yl)-3-[[(S)-cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]butan-1-one.

Molecular Properties

• Compound Name: (3S)-1-(azepan-1-yl)-3-[[(S)-cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]butan-1-one
• PubChem CID: 97232910
• Molecular Formula: C18H29N3OS
• Molecular Weight: 335.52 g/mol
• Exact Mass: 335.20
• IUPAC Name: (3S)-1-(azepan-1-yl)-3-[[(S)-cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]butan-1-one
• SMILES: Cc1cnc([C@@H](N[C@@H](C)CC(=O)N2CCCCCC2)C2CC2)s1
• InChI: InChI=1S/C18H29N3OS/c1-13(11-16(22)21-9-5-3-4-6-10-21)20-17(15-7-8-15)18-19-12-14(2)23-18/h12-13,15,17,20H,3-11H2,1-2H3/t13-,17-/m0/s1
• InChIKey: YHZSJQPEDCMJFM-GUYCJALGSA-N
• XLogP: 3.67
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	335.52
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(azepan-1-yl)-3-[[(S)-cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]butan-1-one?

The IUPAC name of (3S)-1-(azepan-1-yl)-3-[[(S)-cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]butan-1-one (CID 97232910) is (3S)-1-(azepan-1-yl)-3-[[(S)-cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]butan-1-one.

What is the SMILES notation for (3S)-1-(azepan-1-yl)-3-[[(S)-cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]butan-1-one?

The canonical SMILES for (3S)-1-(azepan-1-yl)-3-[[(S)-cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]butan-1-one is Cc1cnc([C@@H](N[C@@H](C)CC(=O)N2CCCCCC2)C2CC2)s1.

What is the InChIKey of (3S)-1-(azepan-1-yl)-3-[[(S)-cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]butan-1-one?

The InChIKey is YHZSJQPEDCMJFM-GUYCJALGSA-N. The full InChI is InChI=1S/C18H29N3OS/c1-13(11-16(22)21-9-5-3-4-6-10-21)20-17(15-7-8-15)18-19-12-14(2)23-18/h12-13,15,17,20H,3-11H2,1-2H3/t13-,17-/m0/s1.

What are the key properties of (3S)-1-(azepan-1-yl)-3-[[(S)-cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]butan-1-one?

(3S)-1-(azepan-1-yl)-3-[[(S)-cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]butan-1-one has a molecular weight of 335.52 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-(azepan-1-yl)-3-[[(S)-cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]butan-1-one is sourced from PubChem (CID 97232910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).