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

C23H28FN5O2S — CID 176949769

IUPACN-[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
SMILESCC(C)(C)c1cnc(C2CCC(c3cc(Nc4ccc5c(c4F)CN=S5(C)=O)n[nH]3)C2)o1
InChIInChI=1S/C23H28FN5O2S/c1-23(2,3)19-12-25-22(31-19)14-6-5-13(9-14)17-10-20(29-28-17)27-16-7-8-18-15(21(16)24)11-26-32(18,4)30/h7-8,10,12-14H,5-6,9,11H2,1-4H3,(H2,27,28,29)
InChIKeyWHQYFQGERUXNKD-UHFFFAOYSA-N
MW457.58 g/mol
LogP5.60
Rot. Bonds4

About 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

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 (PubChem CID 176949769) has the molecular formula C23H28FN5O2S and a molecular weight of 457.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID176949769
Molecular FormulaC23H28FN5O2S
Molecular Weight457.58 g/mol
Exact Mass457.19
IUPAC NameN-[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
SMILESCC(C)(C)c1cnc(C2CCC(c3cc(Nc4ccc5c(c4F)CN=S5(C)=O)n[nH]3)C2)o1
InChIInChI=1S/C23H28FN5O2S/c1-23(2,3)19-12-25-22(31-19)14-6-5-13(9-14)17-10-20(29-28-17)27-16-7-8-18-15(21(16)24)11-26-32(18,4)30/h7-8,10,12-14H,5-6,9,11H2,1-4H3,(H2,27,28,29)
InChIKeyWHQYFQGERUXNKD-UHFFFAOYSA-N
XLogP5.60
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.58
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

CID 176949406
CID 176949406
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
5-cyclopentyl-N-(4-fluoro-2-sulfanylidene-1,3-dihydro-2-benzothiophen-5-yl)-1H-pyrazol-3-amine
CID 176714801
[(1S,3R)-3-[3-[(4-fluoro-2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-ethyl-N-methylcarbamate
CID 176714882
[3-[3-[(4-fluoro-2-oxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] 2-methylpropanoate
CID 176714774
[3-[3-[(4-fluoro-2-sulfanylidene-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] formate;2-methyl-2-(methylamino)propan-1-ol
CID 176714874
[(1S,3R)-3-[3-[(4-fluoro-2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate
CID 176714749
5-(3-ethenoxycyclopentyl)-N-(4-fluoro-1,3-dihydro-2-benzothiophen-5-yl)-1H-pyrazol-3-amine
CID 176714746
5-[3-[(Z)-1-amino-3-imino-4,4-dimethylpent-1-enyl]cyclopentyl]-N-(3-ethyl-2-fluoro-4-methylsulfanylphenyl)-1H-pyrazol-3-amine;propane
CID 176949537
(Z)-2-[(E)-1-[3-[3-[(4-fluoro-1-methyl-2,3-dihydro-2,1-benzazastibol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl]but-1-enoxy]but-2-en-1-ol
CID 176949480
5-[3-[(E)-1-[(E)-2,2-dimethylhept-3-en-3-yl]oxybut-1-enyl]cyclopentyl]-N-(3-ethyl-2-fluoro-4-propylphenyl)-1H-pyrazol-3-amine
CID 176949531
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cnc(C2CCC(c3cc(Nc4ccc5c(c4F)CN=S5(C)=O)n[nH]3)C2)o1.
What is the InChIKey of 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?
The InChIKey is WHQYFQGERUXNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O2S/c1-23(2,3)19-12-25-22(31-19)14-6-5-13(9-14)17-10-20(29-28-17)27-16-7-8-18-15(21(16)24)11-26-32(18,4)30/h7-8,10,12-14H,5-6,9,11H2,1-4H3,(H2,27,28,29).
What are the key properties of 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?
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 has a molecular weight of 457.58 g/mol, XLogP of 5.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176949769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).