[(3S)-3-[3-[(2,2-dioxo-3,4-dihydro-1H-2λ6,3-benzothiazin-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate;[(3S)-3-[3-[(3-methyl-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate

C40H54N10O9S2 — CID 170623786

About [(3S)-3-[3-[(2,2-dioxo-3,4-dihydro-1H-2λ6,3-benzothiazin-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate;[(3S)-3-[3-[(3-methyl-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate

[(3S)-3-[3-[(2,2-dioxo-3,4-dihydro-1H-2λ6,3-benzothiazin-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate;[(3S)-3-[3-[(3-methyl-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate (PubChem CID 170623786) has the molecular formula C40H54N10O9S2 and a molecular weight of 883.07 g/mol. Its IUPAC name is [(3S)-3-[3-[(2,2-dioxo-3,4-dihydro-1H-2λ6,3-benzothiazin-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate;[(3S)-3-[3-[(3-methyl-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate.

Molecular Properties

• Compound Name: [(3S)-3-[3-[(2,2-dioxo-3,4-dihydro-1H-2λ6,3-benzothiazin-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate;[(3S)-3-[3-[(3-methyl-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
• PubChem CID: 170623786
• Molecular Formula: C40H54N10O9S2
• Molecular Weight: 883.07 g/mol
• Exact Mass: 882.35
• IUPAC Name: [(3S)-3-[3-[(2,2-dioxo-3,4-dihydro-1H-2λ6,3-benzothiazin-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate;[(3S)-3-[3-[(3-methyl-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
• SMILES: CC(C)NC(=O)OC1CC[C@H](c2cc(Nc3ccc4c(c3)CN(C)S(=O)(=O)O4)n[nH]2)C1.CC(C)NC(=O)OC1CC[C@H](c2cc(Nc3ccc4c(c3)CNS(=O)(=O)C4)n[nH]2)C1
• InChI: InChI=1S/C20H27N5O5S.C20H27N5O4S/c1-12(2)21-20(26)29-16-6-4-13(9-16)17-10-19(24-23-17)22-15-5-7-18-14(8-15)11-25(3)31(27,28)30-18;1-12(2)22-20(26)29-17-6-4-13(8-17)18-9-19(25-24-18)23-16-5-3-14-11-30(27,28)21-10-15(14)7-16/h5,7-8,10,12-13,16H,4,6,9,11H2,1-3H3,(H,21,26)(H2,22,23,24);3,5,7,9,12-13,17,21H,4,6,8,10-11H2,1-2H3,(H,22,26)(H2,23,24,25)/t13-,16?;13-,17?/m00/s1
• InChIKey: IOKICYGINRERNK-ZSSUJHQHSA-N
• XLogP: 5.85
• TPSA: 250.86 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	883.07
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[3-[(2,2-dioxo-3,4-dihydro-1H-2λ6,3-benzothiazin-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate;[(3S)-3-[3-[(3-methyl-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?

The IUPAC name of [(3S)-3-[3-[(2,2-dioxo-3,4-dihydro-1H-2λ6,3-benzothiazin-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate;[(3S)-3-[3-[(3-methyl-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate (CID 170623786) is [(3S)-3-[3-[(2,2-dioxo-3,4-dihydro-1H-2λ6,3-benzothiazin-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate;[(3S)-3-[3-[(3-methyl-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate.

What is the SMILES notation for [(3S)-3-[3-[(2,2-dioxo-3,4-dihydro-1H-2λ6,3-benzothiazin-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate;[(3S)-3-[3-[(3-methyl-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?

The canonical SMILES for [(3S)-3-[3-[(2,2-dioxo-3,4-dihydro-1H-2λ6,3-benzothiazin-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate;[(3S)-3-[3-[(3-methyl-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate is CC(C)NC(=O)OC1CC[C@H](c2cc(Nc3ccc4c(c3)CN(C)S(=O)(=O)O4)n[nH]2)C1.CC(C)NC(=O)OC1CC[C@H](c2cc(Nc3ccc4c(c3)CNS(=O)(=O)C4)n[nH]2)C1.

What is the InChIKey of [(3S)-3-[3-[(2,2-dioxo-3,4-dihydro-1H-2λ6,3-benzothiazin-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate;[(3S)-3-[3-[(3-methyl-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?

The InChIKey is IOKICYGINRERNK-ZSSUJHQHSA-N. The full InChI is InChI=1S/C20H27N5O5S.C20H27N5O4S/c1-12(2)21-20(26)29-16-6-4-13(9-16)17-10-19(24-23-17)22-15-5-7-18-14(8-15)11-25(3)31(27,28)30-18;1-12(2)22-20(26)29-17-6-4-13(8-17)18-9-19(25-24-18)23-16-5-3-14-11-30(27,28)21-10-15(14)7-16/h5,7-8,10,12-13,16H,4,6,9,11H2,1-3H3,(H,21,26)(H2,22,23,24);3,5,7,9,12-13,17,21H,4,6,8,10-11H2,1-2H3,(H,22,26)(H2,23,24,25)/t13-,16?;13-,17?/m00/s1.

What are the key properties of [(3S)-3-[3-[(2,2-dioxo-3,4-dihydro-1H-2λ6,3-benzothiazin-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate;[(3S)-3-[3-[(3-methyl-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?

[(3S)-3-[3-[(2,2-dioxo-3,4-dihydro-1H-2λ6,3-benzothiazin-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate;[(3S)-3-[3-[(3-methyl-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate has a molecular weight of 883.07 g/mol, XLogP of 5.85, 10 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[3-[(2,2-dioxo-3,4-dihydro-1H-2λ6,3-benzothiazin-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate;[(3S)-3-[3-[(3-methyl-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate is sourced from PubChem (CID 170623786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).