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

C16H20N4O3S — CID 170623566

IUPACcis-(1R,3S)-3-[3-[(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentan-1-ol
SMILESCN1c2ccc(Nc3cc([C@H]4CC[C@@H](O)C4)[nH]n3)cc2CS1(=O)=O
InChIInChI=1S/C16H20N4O3S/c1-20-15-5-3-12(6-11(15)9-24(20,22)23)17-16-8-14(18-19-16)10-2-4-13(21)7-10/h3,5-6,8,10,13,21H,2,4,7,9H2,1H3,(H2,17,18,19)/t10-,13+/m0/s1
InChIKeyKZEITXMBYQLCCU-GXFFZTMASA-N
MW348.43 g/mol
LogP2.06
Rot. Bonds3

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

cis-(1R,3S)-3-[3-[(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentan-1-ol (PubChem CID 170623566) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is cis-(1R,3S)-3-[3-[(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentan-1-ol.

Molecular Properties

Compound Namecis-(1R,3S)-3-[3-[(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentan-1-ol
PubChem CID170623566
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Namecis-(1R,3S)-3-[3-[(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentan-1-ol
SMILESCN1c2ccc(Nc3cc([C@H]4CC[C@@H](O)C4)[nH]n3)cc2CS1(=O)=O
InChIInChI=1S/C16H20N4O3S/c1-20-15-5-3-12(6-11(15)9-24(20,22)23)17-16-8-14(18-19-16)10-2-4-13(21)7-10/h3,5-6,8,10,13,21H,2,4,7,9H2,1H3,(H2,17,18,19)/t10-,13+/m0/s1
InChIKeyKZEITXMBYQLCCU-GXFFZTMASA-N
XLogP2.06
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(3,4-dihydro-2H-thiochromen-6-ylamino)-1H-pyrazol-5-yl]cyclopentan-1-ol;hydrogen peroxide;methanol
CID 170623923
[(1S,3R)-3-[3-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 176714690
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
2,2-dioxo-N-[5-[(1S,3R)-3-(5-propan-2-yl-1,3-oxazol-2-yl)cyclopentyl]-1H-pyrazol-3-yl]-1,3-dihydro-2,1-benzothiazol-5-amine
CID 176949417
[(1S,3R)-3-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] 3-hydroxypyrrolidine-1-carboxylate
CID 177305911
[(1S,3R)-3-[3-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate
CID 177076304
[(1R,3S)-3-[3-[(6,6-dioxo-5,7-dihydrothieno[3,4-b]pyridin-3-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate
CID 170623573
[(1S,3R)-3-[3-[(1-methylsulfonyl-2,3-dihydroindol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 177076412
[4-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)amino]-1H-pyrazol-5-yl]cyclohexyl] N-propan-2-ylcarbamate
CID 170623336
N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-(4-methylpiperazin-1-yl)pyridin-2-amine
CID 171350063
[(3S)-3-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 170623800
[(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

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[3-[(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentan-1-ol?
The IUPAC name of cis-(1R,3S)-3-[3-[(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentan-1-ol (CID 170623566) is cis-(1R,3S)-3-[3-[(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentan-1-ol.
What is the SMILES notation for cis-(1R,3S)-3-[3-[(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentan-1-ol?
The canonical SMILES for cis-(1R,3S)-3-[3-[(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentan-1-ol is CN1c2ccc(Nc3cc([C@H]4CC[C@@H](O)C4)[nH]n3)cc2CS1(=O)=O.
What is the InChIKey of cis-(1R,3S)-3-[3-[(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentan-1-ol?
The InChIKey is KZEITXMBYQLCCU-GXFFZTMASA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-20-15-5-3-12(6-11(15)9-24(20,22)23)17-16-8-14(18-19-16)10-2-4-13(21)7-10/h3,5-6,8,10,13,21H,2,4,7,9H2,1H3,(H2,17,18,19)/t10-,13+/m0/s1.
What are the key properties of cis-(1R,3S)-3-[3-[(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentan-1-ol?
cis-(1R,3S)-3-[3-[(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentan-1-ol has a molecular weight of 348.43 g/mol, XLogP of 2.06, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[3-[(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentan-1-ol is sourced from PubChem (CID 170623566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).