N-[(2S)-1-(1,3-benzothiazol-2-ylmethylamino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide

C22H19N3O3S — CID 38135256

About N-[(2S)-1-(1,3-benzothiazol-2-ylmethylamino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide

N-[(2S)-1-(1,3-benzothiazol-2-ylmethylamino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide (PubChem CID 38135256) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is N-[(2S)-1-(1,3-benzothiazol-2-ylmethylamino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(1,3-benzothiazol-2-ylmethylamino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
• PubChem CID: 38135256
• Molecular Formula: C22H19N3O3S
• Molecular Weight: 405.48 g/mol
• Exact Mass: 405.11
• IUPAC Name: N-[(2S)-1-(1,3-benzothiazol-2-ylmethylamino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
• SMILES: O=C(N[C@@H](Cc1ccccc1)C(=O)NCc1nc2ccccc2s1)c1ccco1
• InChI: InChI=1S/C22H19N3O3S/c26-21(23-14-20-24-16-9-4-5-11-19(16)29-20)17(13-15-7-2-1-3-8-15)25-22(27)18-10-6-12-28-18/h1-12,17H,13-14H2,(H,23,26)(H,25,27)/t17-/m0/s1
• InChIKey: VDTJSQYZNBDMGQ-KRWDZBQOSA-N
• XLogP: 3.55
• TPSA: 84.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.48
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(1,3-benzothiazol-2-ylmethylamino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide?

The IUPAC name of N-[(2S)-1-(1,3-benzothiazol-2-ylmethylamino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide (CID 38135256) is N-[(2S)-1-(1,3-benzothiazol-2-ylmethylamino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-(1,3-benzothiazol-2-ylmethylamino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide?

The canonical SMILES for N-[(2S)-1-(1,3-benzothiazol-2-ylmethylamino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide is O=C(N[C@@H](Cc1ccccc1)C(=O)NCc1nc2ccccc2s1)c1ccco1.

What is the InChIKey of N-[(2S)-1-(1,3-benzothiazol-2-ylmethylamino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide?

The InChIKey is VDTJSQYZNBDMGQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H19N3O3S/c26-21(23-14-20-24-16-9-4-5-11-19(16)29-20)17(13-15-7-2-1-3-8-15)25-22(27)18-10-6-12-28-18/h1-12,17H,13-14H2,(H,23,26)(H,25,27)/t17-/m0/s1.

What are the key properties of N-[(2S)-1-(1,3-benzothiazol-2-ylmethylamino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide?

N-[(2S)-1-(1,3-benzothiazol-2-ylmethylamino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide has a molecular weight of 405.48 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(1,3-benzothiazol-2-ylmethylamino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 38135256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).