[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate

C23H31N3O4S — CID 42972693

About [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate

[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate (PubChem CID 42972693) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate.

Molecular Properties

• Compound Name: [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate
• PubChem CID: 42972693
• Molecular Formula: C23H31N3O4S
• Molecular Weight: 445.59 g/mol
• Exact Mass: 445.20
• IUPAC Name: [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate
• SMILES: Cc1c(C(=O)OC(C)C(=O)NC2CCCCC2C)sc2nc3n(c(=O)c12)CCCCC3
• InChI: InChI=1S/C23H31N3O4S/c1-13-9-6-7-10-16(13)24-20(27)15(3)30-23(29)19-14(2)18-21(31-19)25-17-11-5-4-8-12-26(17)22(18)28/h13,15-16H,4-12H2,1-3H3,(H,24,27)
• InChIKey: LFMSRVZZUWVUMY-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.59
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate?

The IUPAC name of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate (CID 42972693) is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate.

What is the SMILES notation for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate?

The canonical SMILES for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate is Cc1c(C(=O)OC(C)C(=O)NC2CCCCC2C)sc2nc3n(c(=O)c12)CCCCC3.

What is the InChIKey of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate?

The InChIKey is LFMSRVZZUWVUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-13-9-6-7-10-16(13)24-20(27)15(3)30-23(29)19-14(2)18-21(31-19)25-17-11-5-4-8-12-26(17)22(18)28/h13,15-16H,4-12H2,1-3H3,(H,24,27).

What are the key properties of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate?

[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate has a molecular weight of 445.59 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate is sourced from PubChem (CID 42972693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).