[4-[3-[(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-8-yl)amino]-1H-pyrazol-5-yl]cyclohexyl] N-propan-2-ylcarbamate

C21H29N5O4S — CID 170623467

About [4-[3-[(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-8-yl)amino]-1H-pyrazol-5-yl]cyclohexyl] N-propan-2-ylcarbamate

[4-[3-[(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-8-yl)amino]-1H-pyrazol-5-yl]cyclohexyl] N-propan-2-ylcarbamate (PubChem CID 170623467) has the molecular formula C21H29N5O4S and a molecular weight of 447.56 g/mol. Its IUPAC name is [4-[3-[(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-8-yl)amino]-1H-pyrazol-5-yl]cyclohexyl] N-propan-2-ylcarbamate.

Molecular Properties

• Compound Name: [4-[3-[(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-8-yl)amino]-1H-pyrazol-5-yl]cyclohexyl] N-propan-2-ylcarbamate
• PubChem CID: 170623467
• Molecular Formula: C21H29N5O4S
• Molecular Weight: 447.56 g/mol
• Exact Mass: 447.19
• IUPAC Name: [4-[3-[(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-8-yl)amino]-1H-pyrazol-5-yl]cyclohexyl] N-propan-2-ylcarbamate
• SMILES: CC(C)NC(=O)OC1CCC(c2cc(Nc3cccc4c3S(=O)(=O)NCC4)n[nH]2)CC1
• InChI: InChI=1S/C21H29N5O4S/c1-13(2)23-21(27)30-16-8-6-14(7-9-16)18-12-19(26-25-18)24-17-5-3-4-15-10-11-22-31(28,29)20(15)17/h3-5,12-14,16,22H,6-11H2,1-2H3,(H,23,27)(H2,24,25,26)
• InChIKey: MHDUPARREXDXKX-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 125.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.56
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[3-[(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-8-yl)amino]-1H-pyrazol-5-yl]cyclohexyl] N-propan-2-ylcarbamate?

The IUPAC name of [4-[3-[(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-8-yl)amino]-1H-pyrazol-5-yl]cyclohexyl] N-propan-2-ylcarbamate (CID 170623467) is [4-[3-[(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-8-yl)amino]-1H-pyrazol-5-yl]cyclohexyl] N-propan-2-ylcarbamate.

What is the SMILES notation for [4-[3-[(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-8-yl)amino]-1H-pyrazol-5-yl]cyclohexyl] N-propan-2-ylcarbamate?

The canonical SMILES for [4-[3-[(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-8-yl)amino]-1H-pyrazol-5-yl]cyclohexyl] N-propan-2-ylcarbamate is CC(C)NC(=O)OC1CCC(c2cc(Nc3cccc4c3S(=O)(=O)NCC4)n[nH]2)CC1.

What is the InChIKey of [4-[3-[(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-8-yl)amino]-1H-pyrazol-5-yl]cyclohexyl] N-propan-2-ylcarbamate?

The InChIKey is MHDUPARREXDXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4S/c1-13(2)23-21(27)30-16-8-6-14(7-9-16)18-12-19(26-25-18)24-17-5-3-4-15-10-11-22-31(28,29)20(15)17/h3-5,12-14,16,22H,6-11H2,1-2H3,(H,23,27)(H2,24,25,26).

What are the key properties of [4-[3-[(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-8-yl)amino]-1H-pyrazol-5-yl]cyclohexyl] N-propan-2-ylcarbamate?

[4-[3-[(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-8-yl)amino]-1H-pyrazol-5-yl]cyclohexyl] N-propan-2-ylcarbamate has a molecular weight of 447.56 g/mol, XLogP of 3.15, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-8-yl)amino]-1H-pyrazol-5-yl]cyclohexyl] N-propan-2-ylcarbamate is sourced from PubChem (CID 170623467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).