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

C21H25N5O3S — CID 176949417

IUPAC2,2-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
SMILESCC(C)c1cnc([C@@H]2CC[C@H](c3cc(Nc4ccc5c(c4)CS(=O)(=O)N5)n[nH]3)C2)o1
InChIInChI=1S/C21H25N5O3S/c1-12(2)19-10-22-21(29-19)14-4-3-13(7-14)18-9-20(25-24-18)23-16-5-6-17-15(8-16)11-30(27,28)26-17/h5-6,8-10,12-14,26H,3-4,7,11H2,1-2H3,(H2,23,24,25)/t13-,14+/m0/s1
InChIKeyIYTBAKGXTMLSNK-UONOGXRCSA-N
MW427.53 g/mol
LogP4.57
Rot. Bonds5

About 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

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 (PubChem CID 176949417) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,2-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
PubChem CID176949417
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC Name2,2-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
SMILESCC(C)c1cnc([C@@H]2CC[C@H](c3cc(Nc4ccc5c(c4)CS(=O)(=O)N5)n[nH]3)C2)o1
InChIInChI=1S/C21H25N5O3S/c1-12(2)19-10-22-21(29-19)14-4-3-13(7-14)18-9-20(25-24-18)23-16-5-6-17-15(8-16)11-30(27,28)26-17/h5-6,8-10,12-14,26H,3-4,7,11H2,1-2H3,(H2,23,24,25)/t13-,14+/m0/s1
InChIKeyIYTBAKGXTMLSNK-UONOGXRCSA-N
XLogP4.57
TPSA112.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 176714690
[(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-[1-tert-butyl-5-[(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)amino]pyrazol-3-yl]cyclopentan-1-ol
CID 176898690
[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
[(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
N-[5-[3-(5-tert-butyl-1,3-oxazol-2-yl)cyclopentyl]-1H-pyrazol-3-yl]-4-fluoro-1-methyl-1-oxo-3H-1,2-benzothiazol-5-amine
CID 176949769
N-(1,3-dihydro-2-benzothiophen-5-yl)-5-[3-(2-methylpropyl)cyclobutyl]-1H-pyrazol-3-amine
CID 177150500
3-[3-(3,4-dihydro-2H-thiochromen-6-ylamino)-1H-pyrazol-5-yl]cyclopentan-1-ol;hydrogen peroxide;methanol
CID 170623923
[(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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1cnc([C@@H]2CC[C@H](c3cc(Nc4ccc5c(c4)CS(=O)(=O)N5)n[nH]3)C2)o1.
What is the InChIKey of 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?
The InChIKey is IYTBAKGXTMLSNK-UONOGXRCSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-12(2)19-10-22-21(29-19)14-4-3-13(7-14)18-9-20(25-24-18)23-16-5-6-17-15(8-16)11-30(27,28)26-17/h5-6,8-10,12-14,26H,3-4,7,11H2,1-2H3,(H2,23,24,25)/t13-,14+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 427.53 g/mol, XLogP of 4.57, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176949417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).