5-chloro-N-[[(5S)-3-(4-isocyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide;5-chloro-N-[[(5S)-2-oxo-3-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide;propane-1,3-diamine

C38H41Cl2N9O6S2 — CID 158011130

About 5-chloro-N-[[(5S)-3-(4-isocyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide;5-chloro-N-[[(5S)-2-oxo-3-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide;propane-1,3-diamine

5-chloro-N-[[(5S)-3-(4-isocyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide;5-chloro-N-[[(5S)-2-oxo-3-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide;propane-1,3-diamine (PubChem CID 158011130) has the molecular formula C38H41Cl2N9O6S2 and a molecular weight of 854.84 g/mol. Its IUPAC name is 5-chloro-N-[[(5S)-3-(4-isocyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide;5-chloro-N-[[(5S)-2-oxo-3-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide;propane-1,3-diamine.

Molecular Properties

• Compound Name: 5-chloro-N-[[(5S)-3-(4-isocyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide;5-chloro-N-[[(5S)-2-oxo-3-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide;propane-1,3-diamine
• PubChem CID: 158011130
• Molecular Formula: C38H41Cl2N9O6S2
• Molecular Weight: 854.84 g/mol
• Exact Mass: 853.20
• IUPAC Name: 5-chloro-N-[[(5S)-3-(4-isocyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide;5-chloro-N-[[(5S)-2-oxo-3-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide;propane-1,3-diamine
• SMILES: NCCCN.O=C(NC[C@H]1CN(c2ccc(C3=NCCCN3)cc2)C(=O)O1)c1ccc(Cl)s1.[C-]#[N+]c1ccc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc1
• InChI: InChI=1S/C19H19ClN4O3S.C16H12ClN3O3S.C3H10N2/c20-16-7-6-15(28-16)18(25)23-10-14-11-24(19(26)27-14)13-4-2-12(3-5-13)17-21-8-1-9-22-17;1-18-10-2-4-11(5-3-10)20-9-12(23-16(20)22)8-19-15(21)13-6-7-14(17)24-13;4-2-1-3-5/h2-7,14H,1,8-11H2,(H,21,22)(H,23,25);2-7,12H,8-9H2,(H,19,21);1-5H2/t14-;12-;/m00./s1
• InChIKey: FEWYNHMVALLVFV-JZGLDBNLSA-N
• XLogP: 5.90
• TPSA: 198.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.84
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[(5S)-3-(4-isocyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide;5-chloro-N-[[(5S)-2-oxo-3-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide;propane-1,3-diamine?

The IUPAC name of 5-chloro-N-[[(5S)-3-(4-isocyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide;5-chloro-N-[[(5S)-2-oxo-3-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide;propane-1,3-diamine (CID 158011130) is 5-chloro-N-[[(5S)-3-(4-isocyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide;5-chloro-N-[[(5S)-2-oxo-3-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide;propane-1,3-diamine.

What is the SMILES notation for 5-chloro-N-[[(5S)-3-(4-isocyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide;5-chloro-N-[[(5S)-2-oxo-3-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide;propane-1,3-diamine?

The canonical SMILES for 5-chloro-N-[[(5S)-3-(4-isocyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide;5-chloro-N-[[(5S)-2-oxo-3-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide;propane-1,3-diamine is NCCCN.O=C(NC[C@H]1CN(c2ccc(C3=NCCCN3)cc2)C(=O)O1)c1ccc(Cl)s1.[C-]#[N+]c1ccc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc1.

What is the InChIKey of 5-chloro-N-[[(5S)-3-(4-isocyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide;5-chloro-N-[[(5S)-2-oxo-3-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide;propane-1,3-diamine?

The InChIKey is FEWYNHMVALLVFV-JZGLDBNLSA-N. The full InChI is InChI=1S/C19H19ClN4O3S.C16H12ClN3O3S.C3H10N2/c20-16-7-6-15(28-16)18(25)23-10-14-11-24(19(26)27-14)13-4-2-12(3-5-13)17-21-8-1-9-22-17;1-18-10-2-4-11(5-3-10)20-9-12(23-16(20)22)8-19-15(21)13-6-7-14(17)24-13;4-2-1-3-5/h2-7,14H,1,8-11H2,(H,21,22)(H,23,25);2-7,12H,8-9H2,(H,19,21);1-5H2/t14-;12-;/m00./s1.

What are the key properties of 5-chloro-N-[[(5S)-3-(4-isocyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide;5-chloro-N-[[(5S)-2-oxo-3-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide;propane-1,3-diamine?

5-chloro-N-[[(5S)-3-(4-isocyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide;5-chloro-N-[[(5S)-2-oxo-3-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide;propane-1,3-diamine has a molecular weight of 854.84 g/mol, XLogP of 5.90, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[[(5S)-3-(4-isocyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide;5-chloro-N-[[(5S)-2-oxo-3-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide;propane-1,3-diamine is sourced from PubChem (CID 158011130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).