N-[(2R)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide

C20H24N4O2S — CID 51809095

About N-[(2R)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide

N-[(2R)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide (PubChem CID 51809095) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is N-[(2R)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
• PubChem CID: 51809095
• Molecular Formula: C20H24N4O2S
• Molecular Weight: 384.51 g/mol
• Exact Mass: 384.16
• IUPAC Name: N-[(2R)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
• SMILES: CC(C)NC(=O)[C@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(C)C
• InChI: InChI=1S/C20H24N4O2S/c1-12(2)17(19(26)21-13(3)4)23-18(25)14-7-8-15-16(11-14)27-20(22-15)24-9-5-6-10-24/h5-13,17H,1-4H3,(H,21,26)(H,23,25)/t17-/m1/s1
• InChIKey: APUHNJXTCHDJDL-QGZVFWFLSA-N
• XLogP: 3.37
• TPSA: 76.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.51
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide?

The IUPAC name of N-[(2R)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide (CID 51809095) is N-[(2R)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide.

What is the SMILES notation for N-[(2R)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide?

The canonical SMILES for N-[(2R)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide is CC(C)NC(=O)[C@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(C)C.

What is the InChIKey of N-[(2R)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide?

The InChIKey is APUHNJXTCHDJDL-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-12(2)17(19(26)21-13(3)4)23-18(25)14-7-8-15-16(11-14)27-20(22-15)24-9-5-6-10-24/h5-13,17H,1-4H3,(H,21,26)(H,23,25)/t17-/m1/s1.

What are the key properties of N-[(2R)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide?

N-[(2R)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide has a molecular weight of 384.51 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 51809095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).