5-chloro-N-[[(5S)-3-[4-(3-methyl-2-oxo-1-pyridinyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide

C21H18ClN3O3S — CID 91606729

About 5-chloro-N-[[(5S)-3-[4-(3-methyl-2-oxo-1-pyridinyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide

5-chloro-N-[[(5S)-3-[4-(3-methyl-2-oxo-1-pyridinyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide (PubChem CID 91606729) has the molecular formula C21H18ClN3O3S and a molecular weight of 427.91 g/mol. Its IUPAC name is 5-chloro-N-[[(5S)-3-[4-(3-methyl-2-oxo-1-pyridinyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[[(5S)-3-[4-(3-methyl-2-oxo-1-pyridinyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
• PubChem CID: 91606729
• Molecular Formula: C21H18ClN3O3S
• Molecular Weight: 427.91 g/mol
• Exact Mass: 427.08
• IUPAC Name: 5-chloro-N-[[(5S)-3-[4-(3-methyl-2-oxo-1-pyridinyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
• SMILES: Cc1cccn(-c2ccc(C3=C[C@@H](CNC(=O)c4ccc(Cl)s4)ON3)cc2)c1=O
• InChI: InChI=1S/C21H18ClN3O3S/c1-13-3-2-10-25(21(13)27)15-6-4-14(5-7-15)17-11-16(28-24-17)12-23-20(26)18-8-9-19(22)29-18/h2-11,16,24H,12H2,1H3,(H,23,26)/t16-/m0/s1
• InChIKey: YORVMOWRUJWFFE-INIZCTEOSA-N
• XLogP: 3.54
• TPSA: 72.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.91
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[(5S)-3-[4-(3-methyl-2-oxo-1-pyridinyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide?

The IUPAC name of 5-chloro-N-[[(5S)-3-[4-(3-methyl-2-oxo-1-pyridinyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide (CID 91606729) is 5-chloro-N-[[(5S)-3-[4-(3-methyl-2-oxo-1-pyridinyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[[(5S)-3-[4-(3-methyl-2-oxo-1-pyridinyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide?

The canonical SMILES for 5-chloro-N-[[(5S)-3-[4-(3-methyl-2-oxo-1-pyridinyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide is Cc1cccn(-c2ccc(C3=C[C@@H](CNC(=O)c4ccc(Cl)s4)ON3)cc2)c1=O.

What is the InChIKey of 5-chloro-N-[[(5S)-3-[4-(3-methyl-2-oxo-1-pyridinyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide?

The InChIKey is YORVMOWRUJWFFE-INIZCTEOSA-N. The full InChI is InChI=1S/C21H18ClN3O3S/c1-13-3-2-10-25(21(13)27)15-6-4-14(5-7-15)17-11-16(28-24-17)12-23-20(26)18-8-9-19(22)29-18/h2-11,16,24H,12H2,1H3,(H,23,26)/t16-/m0/s1.

What are the key properties of 5-chloro-N-[[(5S)-3-[4-(3-methyl-2-oxo-1-pyridinyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide?

5-chloro-N-[[(5S)-3-[4-(3-methyl-2-oxo-1-pyridinyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide has a molecular weight of 427.91 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[[(5S)-3-[4-(3-methyl-2-oxo-1-pyridinyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 91606729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).