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

C24H31ClN4O4S — CID 71626912

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

5-chloro-N-[[(5S)-3-[4-(dibutylcarbamoylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide (PubChem CID 71626912) has the molecular formula C24H31ClN4O4S and a molecular weight of 507.06 g/mol. Its IUPAC name is 5-chloro-N-[[(5S)-3-[4-(dibutylcarbamoylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[[(5S)-3-[4-(dibutylcarbamoylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
• PubChem CID: 71626912
• Molecular Formula: C24H31ClN4O4S
• Molecular Weight: 507.06 g/mol
• Exact Mass: 506.18
• IUPAC Name: 5-chloro-N-[[(5S)-3-[4-(dibutylcarbamoylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
• SMILES: CCCCN(CCCC)C(=O)Nc1ccc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc1
• InChI: InChI=1S/C24H31ClN4O4S/c1-3-5-13-28(14-6-4-2)23(31)27-17-7-9-18(10-8-17)29-16-19(33-24(29)32)15-26-22(30)20-11-12-21(25)34-20/h7-12,19H,3-6,13-16H2,1-2H3,(H,26,30)(H,27,31)/t19-/m0/s1
• InChIKey: NCBHFASBRBDTKX-IBGZPJMESA-N
• XLogP: 5.59
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.06
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-chloro-N-[[(5S)-3-[4-(dibutylcarbamoylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide (CID 71626912) is 5-chloro-N-[[(5S)-3-[4-(dibutylcarbamoylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide.

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

The canonical SMILES for 5-chloro-N-[[(5S)-3-[4-(dibutylcarbamoylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide is CCCCN(CCCC)C(=O)Nc1ccc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc1.

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

The InChIKey is NCBHFASBRBDTKX-IBGZPJMESA-N. The full InChI is InChI=1S/C24H31ClN4O4S/c1-3-5-13-28(14-6-4-2)23(31)27-17-7-9-18(10-8-17)29-16-19(33-24(29)32)15-26-22(30)20-11-12-21(25)34-20/h7-12,19H,3-6,13-16H2,1-2H3,(H,26,30)(H,27,31)/t19-/m0/s1.

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

5-chloro-N-[[(5S)-3-[4-(dibutylcarbamoylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide has a molecular weight of 507.06 g/mol, XLogP of 5.59, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[[(5S)-3-[4-(dibutylcarbamoylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 71626912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).