[(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

C20H25N5O5S — CID 177305911

IUPAC[(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
SMILESO=C(O[C@H]1CC[C@@H](c2cc(Nc3ccc4c(c3)CNS4(=O)=O)n[nH]2)C1)N1CCC(O)C1
InChIInChI=1S/C20H25N5O5S/c26-15-5-6-25(11-15)20(27)30-16-3-1-12(8-16)17-9-19(24-23-17)22-14-2-4-18-13(7-14)10-21-31(18,28)29/h2,4,7,9,12,15-16,21,26H,1,3,5-6,8,10-11H2,(H2,22,23,24)/t12-,15?,16+/m1/s1
InChIKeyYINDSBXLIVCNTJ-TYVLWQRCSA-N
MW447.52 g/mol
LogP1.78
Rot. Bonds4

About [(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

[(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 (PubChem CID 177305911) has the molecular formula C20H25N5O5S and a molecular weight of 447.52 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID177305911
Molecular FormulaC20H25N5O5S
Molecular Weight447.52 g/mol
Exact Mass447.16
IUPAC Name[(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
SMILESO=C(O[C@H]1CC[C@@H](c2cc(Nc3ccc4c(c3)CNS4(=O)=O)n[nH]2)C1)N1CCC(O)C1
InChIInChI=1S/C20H25N5O5S/c26-15-5-6-25(11-15)20(27)30-16-3-1-12(8-16)17-9-19(24-23-17)22-14-2-4-18-13(7-14)10-21-31(18,28)29/h2,4,7,9,12,15-16,21,26H,1,3,5-6,8,10-11H2,(H2,22,23,24)/t12-,15?,16+/m1/s1
InChIKeyYINDSBXLIVCNTJ-TYVLWQRCSA-N
XLogP1.78
TPSA136.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

[(1S,3R)-3-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] 3-hydroxy-3-methylpyrrolidine-1-carboxylate
CID 177305896
[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
[(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
[(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
[(1R,3S)-3-[3-[(1,1-dioxo-2,3-dihydro-[1,2]thiazolo[5,4-b]pyridin-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate
CID 170623212
[(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
[(1R,3S)-3-[3-[(1,1-dioxo-2,3-dihydro-[1,2]thiazolo[4,5-b]pyridin-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate
CID 170623291
[(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
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
[(1S,3R)-3-[3-[(1-methylsulfonyl-2,3-dihydroindol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 177076412
[(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
[(1R,3S)-3-[3-[(6-isocyano-3-pyridinyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 176874992

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(O[C@H]1CC[C@@H](c2cc(Nc3ccc4c(c3)CNS4(=O)=O)n[nH]2)C1)N1CCC(O)C1.
What is the InChIKey of [(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?
The InChIKey is YINDSBXLIVCNTJ-TYVLWQRCSA-N. The full InChI is InChI=1S/C20H25N5O5S/c26-15-5-6-25(11-15)20(27)30-16-3-1-12(8-16)17-9-19(24-23-17)22-14-2-4-18-13(7-14)10-21-31(18,28)29/h2,4,7,9,12,15-16,21,26H,1,3,5-6,8,10-11H2,(H2,22,23,24)/t12-,15?,16+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 447.52 g/mol, XLogP of 1.78, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 177305911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).