N-[(2S)-1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide

C23H21N3O2S2 — CID 31549169

About N-[(2S)-1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide

N-[(2S)-1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide (PubChem CID 31549169) has the molecular formula C23H21N3O2S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is N-[(2S)-1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
• PubChem CID: 31549169
• Molecular Formula: C23H21N3O2S2
• Molecular Weight: 435.57 g/mol
• Exact Mass: 435.11
• IUPAC Name: N-[(2S)-1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
• SMILES: CN(Cc1nc2ccccc2s1)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1
• InChI: InChI=1S/C23H21N3O2S2/c1-26(15-21-24-17-10-5-6-11-19(17)30-21)23(28)18(14-16-8-3-2-4-9-16)25-22(27)20-12-7-13-29-20/h2-13,18H,14-15H2,1H3,(H,25,27)/t18-/m0/s1
• InChIKey: LOGBEVGZQMCBRF-SFHVURJKSA-N
• XLogP: 4.36
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.57
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide?

The IUPAC name of N-[(2S)-1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide (CID 31549169) is N-[(2S)-1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide is CN(Cc1nc2ccccc2s1)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1.

What is the InChIKey of N-[(2S)-1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide?

The InChIKey is LOGBEVGZQMCBRF-SFHVURJKSA-N. The full InChI is InChI=1S/C23H21N3O2S2/c1-26(15-21-24-17-10-5-6-11-19(17)30-21)23(28)18(14-16-8-3-2-4-9-16)25-22(27)20-12-7-13-29-20/h2-13,18H,14-15H2,1H3,(H,25,27)/t18-/m0/s1.

What are the key properties of N-[(2S)-1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide?

N-[(2S)-1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide has a molecular weight of 435.57 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 31549169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).