2-[3-(4-fluoropiperidin-1-yl)pyrrolidin-1-yl]-6-(1-methylpyrazol-4-yl)-1,3-benzothiazole

C20H24FN5S — CID 74927407

IUPAC2-[3-(4-fluoropiperidin-1-yl)pyrrolidin-1-yl]-6-(1-methylpyrazol-4-yl)-1,3-benzothiazole
SMILESCn1cc(-c2ccc3nc(N4CCC(N5CCC(F)CC5)C4)sc3c2)cn1
InChIInChI=1S/C20H24FN5S/c1-24-12-15(11-22-24)14-2-3-18-19(10-14)27-20(23-18)26-9-6-17(13-26)25-7-4-16(21)5-8-25/h2-3,10-12,16-17H,4-9,13H2,1H3
InChIKeyJBWZRXIQVOPPCI-UHFFFAOYSA-N
MW385.51 g/mol
LogP3.71
Rot. Bonds3

About 2-[3-(4-fluoropiperidin-1-yl)pyrrolidin-1-yl]-6-(1-methylpyrazol-4-yl)-1,3-benzothiazole

2-[3-(4-fluoropiperidin-1-yl)pyrrolidin-1-yl]-6-(1-methylpyrazol-4-yl)-1,3-benzothiazole (PubChem CID 74927407) has the molecular formula C20H24FN5S and a molecular weight of 385.51 g/mol. Its IUPAC name is 2-[3-(4-fluoropiperidin-1-yl)pyrrolidin-1-yl]-6-(1-methylpyrazol-4-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-(4-fluoropiperidin-1-yl)pyrrolidin-1-yl]-6-(1-methylpyrazol-4-yl)-1,3-benzothiazole
PubChem CID74927407
Molecular FormulaC20H24FN5S
Molecular Weight385.51 g/mol
Exact Mass385.17
IUPAC Name2-[3-(4-fluoropiperidin-1-yl)pyrrolidin-1-yl]-6-(1-methylpyrazol-4-yl)-1,3-benzothiazole
SMILESCn1cc(-c2ccc3nc(N4CCC(N5CCC(F)CC5)C4)sc3c2)cn1
InChIInChI=1S/C20H24FN5S/c1-24-12-15(11-22-24)14-2-3-18-19(10-14)27-20(23-18)26-9-6-17(13-26)25-7-4-16(21)5-8-25/h2-3,10-12,16-17H,4-9,13H2,1H3
InChIKeyJBWZRXIQVOPPCI-UHFFFAOYSA-N
XLogP3.71
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-(5-amino-1-ethyl-3-(2-fluorophenyl)-1H-pyrazol-4-yl)-N-(R)-sec-butylbenzo[d]thiazol-2-amine
CID 15987405
N-isopropyl-6-(1-phenyl-1H-pyrazol-5-yl)benzo[d]thiazol-2-amine
CID 44448073
N-isopropyl-6-(1-m-tolyl-1H-pyrazol-5-yl)benzo[d]thiazol-2-amine
CID 44448077
N-isopropyl-6-(1-o-tolyl-1H-pyrazol-5-yl)benzo[d]thiazol-2-amine
CID 44448078
6-(1-(4-fluorophenyl)-1H-pyrazol-5-yl)-N-isopropylbenzo[d]thiazol-2-amine
CID 44448082
6-(1-(3-fluorophenyl)-1H-pyrazol-5-yl)-N-isopropylbenzo[d]thiazol-2-amine
CID 44448083
6-(1-(2-fluorophenyl)-1H-pyrazol-5-yl)-N-isopropylbenzo[d]thiazol-2-amine
CID 44448084
6-[5-amino-3-(2-fluorophenyl)-1-methylpyrazol-4-yl]-N-[(2R)-butan-2-yl]-1,3-benzothiazol-2-amine
CID 44448095
2-[1-[1-[2,4-Bis(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-thiazole
CID 44589092
4-[4-[3-(1,3-Thiazol-2-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile
CID 44589202
3-Methyl-4-[4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]benzonitrile
CID 44589204
2-[1-[1-(4-Fluoro-2-methylphenyl)-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-thiazole
CID 44589206

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluoropiperidin-1-yl)pyrrolidin-1-yl]-6-(1-methylpyrazol-4-yl)-1,3-benzothiazole?
The IUPAC name of 2-[3-(4-fluoropiperidin-1-yl)pyrrolidin-1-yl]-6-(1-methylpyrazol-4-yl)-1,3-benzothiazole (CID 74927407) is 2-[3-(4-fluoropiperidin-1-yl)pyrrolidin-1-yl]-6-(1-methylpyrazol-4-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-[3-(4-fluoropiperidin-1-yl)pyrrolidin-1-yl]-6-(1-methylpyrazol-4-yl)-1,3-benzothiazole?
The canonical SMILES for 2-[3-(4-fluoropiperidin-1-yl)pyrrolidin-1-yl]-6-(1-methylpyrazol-4-yl)-1,3-benzothiazole is Cn1cc(-c2ccc3nc(N4CCC(N5CCC(F)CC5)C4)sc3c2)cn1.
What is the InChIKey of 2-[3-(4-fluoropiperidin-1-yl)pyrrolidin-1-yl]-6-(1-methylpyrazol-4-yl)-1,3-benzothiazole?
The InChIKey is JBWZRXIQVOPPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5S/c1-24-12-15(11-22-24)14-2-3-18-19(10-14)27-20(23-18)26-9-6-17(13-26)25-7-4-16(21)5-8-25/h2-3,10-12,16-17H,4-9,13H2,1H3.
What are the key properties of 2-[3-(4-fluoropiperidin-1-yl)pyrrolidin-1-yl]-6-(1-methylpyrazol-4-yl)-1,3-benzothiazole?
2-[3-(4-fluoropiperidin-1-yl)pyrrolidin-1-yl]-6-(1-methylpyrazol-4-yl)-1,3-benzothiazole has a molecular weight of 385.51 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluoropiperidin-1-yl)pyrrolidin-1-yl]-6-(1-methylpyrazol-4-yl)-1,3-benzothiazole is sourced from PubChem (CID 74927407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).