(5S)-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-3-[4-[methylamino-[2-(methylamino)ethyl]amino]phenyl]-1,3-oxazolidin-2-one;(5S)-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-3-[4-(2-methyl-5,6-dihydro-1,2,4-triazin-1-yl)phenyl]-1,3-oxazolidin-2-one

C40H46Cl2N8O6S2 — CID 158989656

About (5S)-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-3-[4-[methylamino-[2-(methylamino)ethyl]amino]phenyl]-1,3-oxazolidin-2-one;(5S)-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-3-[4-(2-methyl-5,6-dihydro-1,2,4-triazin-1-yl)phenyl]-1,3-oxazolidin-2-one

(5S)-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-3-[4-[methylamino-[2-(methylamino)ethyl]amino]phenyl]-1,3-oxazolidin-2-one;(5S)-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-3-[4-(2-methyl-5,6-dihydro-1,2,4-triazin-1-yl)phenyl]-1,3-oxazolidin-2-one (PubChem CID 158989656) has the molecular formula C40H46Cl2N8O6S2 and a molecular weight of 869.90 g/mol. Its IUPAC name is (5S)-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-3-[4-[methylamino-[2-(methylamino)ethyl]amino]phenyl]-1,3-oxazolidin-2-one;(5S)-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-3-[4-(2-methyl-5,6-dihydro-1,2,4-triazin-1-yl)phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-3-[4-[methylamino-[2-(methylamino)ethyl]amino]phenyl]-1,3-oxazolidin-2-one;(5S)-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-3-[4-(2-methyl-5,6-dihydro-1,2,4-triazin-1-yl)phenyl]-1,3-oxazolidin-2-one
• PubChem CID: 158989656
• Molecular Formula: C40H46Cl2N8O6S2
• Molecular Weight: 869.90 g/mol
• Exact Mass: 868.24
• IUPAC Name: (5S)-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-3-[4-[methylamino-[2-(methylamino)ethyl]amino]phenyl]-1,3-oxazolidin-2-one;(5S)-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-3-[4-(2-methyl-5,6-dihydro-1,2,4-triazin-1-yl)phenyl]-1,3-oxazolidin-2-one
• SMILES: CN1C=NCCN1c1ccc(N2C[C@H](CCC(=O)c3ccc(Cl)s3)OC2=O)cc1.CNCCN(NC)c1ccc(N2C[C@H](CCC(=O)c3ccc(Cl)s3)OC2=O)cc1
• InChI: InChI=1S/C20H21ClN4O3S.C20H25ClN4O3S/c1-23-13-22-10-11-25(23)15-4-2-14(3-5-15)24-12-16(28-20(24)27)6-7-17(26)18-8-9-19(21)29-18;1-22-11-12-25(23-2)15-5-3-14(4-6-15)24-13-16(28-20(24)27)7-8-17(26)18-9-10-19(21)29-18/h2-5,8-9,13,16H,6-7,10-12H2,1H3;3-6,9-10,16,22-23H,7-8,11-13H2,1-2H3/t2*16-/m00/s1
• InChIKey: JPZROQDPHJBOQW-QSZVZPBDSA-N
• XLogP: 7.63
• TPSA: 139.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	869.90
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-3-[4-[methylamino-[2-(methylamino)ethyl]amino]phenyl]-1,3-oxazolidin-2-one;(5S)-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-3-[4-(2-methyl-5,6-dihydro-1,2,4-triazin-1-yl)phenyl]-1,3-oxazolidin-2-one?

The IUPAC name of (5S)-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-3-[4-[methylamino-[2-(methylamino)ethyl]amino]phenyl]-1,3-oxazolidin-2-one;(5S)-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-3-[4-(2-methyl-5,6-dihydro-1,2,4-triazin-1-yl)phenyl]-1,3-oxazolidin-2-one (CID 158989656) is (5S)-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-3-[4-[methylamino-[2-(methylamino)ethyl]amino]phenyl]-1,3-oxazolidin-2-one;(5S)-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-3-[4-(2-methyl-5,6-dihydro-1,2,4-triazin-1-yl)phenyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for (5S)-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-3-[4-[methylamino-[2-(methylamino)ethyl]amino]phenyl]-1,3-oxazolidin-2-one;(5S)-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-3-[4-(2-methyl-5,6-dihydro-1,2,4-triazin-1-yl)phenyl]-1,3-oxazolidin-2-one?

The canonical SMILES for (5S)-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-3-[4-[methylamino-[2-(methylamino)ethyl]amino]phenyl]-1,3-oxazolidin-2-one;(5S)-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-3-[4-(2-methyl-5,6-dihydro-1,2,4-triazin-1-yl)phenyl]-1,3-oxazolidin-2-one is CN1C=NCCN1c1ccc(N2C[C@H](CCC(=O)c3ccc(Cl)s3)OC2=O)cc1.CNCCN(NC)c1ccc(N2C[C@H](CCC(=O)c3ccc(Cl)s3)OC2=O)cc1.

What is the InChIKey of (5S)-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-3-[4-[methylamino-[2-(methylamino)ethyl]amino]phenyl]-1,3-oxazolidin-2-one;(5S)-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-3-[4-(2-methyl-5,6-dihydro-1,2,4-triazin-1-yl)phenyl]-1,3-oxazolidin-2-one?

The InChIKey is JPZROQDPHJBOQW-QSZVZPBDSA-N. The full InChI is InChI=1S/C20H21ClN4O3S.C20H25ClN4O3S/c1-23-13-22-10-11-25(23)15-4-2-14(3-5-15)24-12-16(28-20(24)27)6-7-17(26)18-8-9-19(21)29-18;1-22-11-12-25(23-2)15-5-3-14(4-6-15)24-13-16(28-20(24)27)7-8-17(26)18-9-10-19(21)29-18/h2-5,8-9,13,16H,6-7,10-12H2,1H3;3-6,9-10,16,22-23H,7-8,11-13H2,1-2H3/t2*16-/m00/s1.

What are the key properties of (5S)-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-3-[4-[methylamino-[2-(methylamino)ethyl]amino]phenyl]-1,3-oxazolidin-2-one;(5S)-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-3-[4-(2-methyl-5,6-dihydro-1,2,4-triazin-1-yl)phenyl]-1,3-oxazolidin-2-one?

(5S)-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-3-[4-[methylamino-[2-(methylamino)ethyl]amino]phenyl]-1,3-oxazolidin-2-one;(5S)-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-3-[4-(2-methyl-5,6-dihydro-1,2,4-triazin-1-yl)phenyl]-1,3-oxazolidin-2-one has a molecular weight of 869.90 g/mol, XLogP of 7.63, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-3-[4-[methylamino-[2-(methylamino)ethyl]amino]phenyl]-1,3-oxazolidin-2-one;(5S)-5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-3-[4-(2-methyl-5,6-dihydro-1,2,4-triazin-1-yl)phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 158989656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).