cis-(1R,3S)-3-[1-tert-butyl-5-[(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)amino]pyrazol-3-yl]cyclopentan-1-ol

C19H26N4O3S — CID 176898690

About cis-(1R,3S)-3-[1-tert-butyl-5-[(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)amino]pyrazol-3-yl]cyclopentan-1-ol

cis-(1R,3S)-3-[1-tert-butyl-5-[(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)amino]pyrazol-3-yl]cyclopentan-1-ol (PubChem CID 176898690) has the molecular formula C19H26N4O3S and a molecular weight of 390.51 g/mol. Its IUPAC name is cis-(1R,3S)-3-[1-tert-butyl-5-[(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)amino]pyrazol-3-yl]cyclopentan-1-ol.

Molecular Properties

• Compound Name: cis-(1R,3S)-3-[1-tert-butyl-5-[(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)amino]pyrazol-3-yl]cyclopentan-1-ol
• PubChem CID: 176898690
• Molecular Formula: C19H26N4O3S
• Molecular Weight: 390.51 g/mol
• Exact Mass: 390.17
• IUPAC Name: cis-(1R,3S)-3-[1-tert-butyl-5-[(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)amino]pyrazol-3-yl]cyclopentan-1-ol
• SMILES: CC(C)(C)n1nc([C@H]2CC[C@@H](O)C2)cc1Nc1ccc2c(c1)CS(=O)(=O)N2
• InChI: InChI=1S/C19H26N4O3S/c1-19(2,3)23-18(10-17(21-23)12-4-6-15(24)9-12)20-14-5-7-16-13(8-14)11-27(25,26)22-16/h5,7-8,10,12,15,20,22,24H,4,6,9,11H2,1-3H3/t12-,15+/m0/s1
• InChIKey: UCQJMEDKKGKDTP-SWLSCSKDSA-N
• XLogP: 3.27
• TPSA: 96.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.51
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[1-tert-butyl-5-[(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)amino]pyrazol-3-yl]cyclopentan-1-ol?

The IUPAC name of cis-(1R,3S)-3-[1-tert-butyl-5-[(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)amino]pyrazol-3-yl]cyclopentan-1-ol (CID 176898690) is cis-(1R,3S)-3-[1-tert-butyl-5-[(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)amino]pyrazol-3-yl]cyclopentan-1-ol.

What is the SMILES notation for cis-(1R,3S)-3-[1-tert-butyl-5-[(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)amino]pyrazol-3-yl]cyclopentan-1-ol?

The canonical SMILES for cis-(1R,3S)-3-[1-tert-butyl-5-[(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)amino]pyrazol-3-yl]cyclopentan-1-ol is CC(C)(C)n1nc([C@H]2CC[C@@H](O)C2)cc1Nc1ccc2c(c1)CS(=O)(=O)N2.

What is the InChIKey of cis-(1R,3S)-3-[1-tert-butyl-5-[(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)amino]pyrazol-3-yl]cyclopentan-1-ol?

The InChIKey is UCQJMEDKKGKDTP-SWLSCSKDSA-N. The full InChI is InChI=1S/C19H26N4O3S/c1-19(2,3)23-18(10-17(21-23)12-4-6-15(24)9-12)20-14-5-7-16-13(8-14)11-27(25,26)22-16/h5,7-8,10,12,15,20,22,24H,4,6,9,11H2,1-3H3/t12-,15+/m0/s1.

What are the key properties of cis-(1R,3S)-3-[1-tert-butyl-5-[(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)amino]pyrazol-3-yl]cyclopentan-1-ol?

cis-(1R,3S)-3-[1-tert-butyl-5-[(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)amino]pyrazol-3-yl]cyclopentan-1-ol has a molecular weight of 390.51 g/mol, XLogP of 3.27, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3S)-3-[1-tert-butyl-5-[(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)amino]pyrazol-3-yl]cyclopentan-1-ol is sourced from PubChem (CID 176898690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).