(3S)-N-(1,3-benzothiazol-5-ylmethyl)-1-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide

C26H24FN7OS — CID 167205766

IUPAC(3S)-N-(1,3-benzothiazol-5-ylmethyl)-1-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCc1ccc(-n2cc3c(N4CCC[C@H](C(=O)NCc5ccc6scnc6c5)C4)ncnc3n2)cc1F
InChIInChI=1S/C26H24FN7OS/c1-16-4-6-19(10-21(16)27)34-13-20-24(32-34)29-14-30-25(20)33-8-2-3-18(12-33)26(35)28-11-17-5-7-23-22(9-17)31-15-36-23/h4-7,9-10,13-15,18H,2-3,8,11-12H2,1H3,(H,28,35)/t18-/m0/s1
InChIKeyUVZZGKGSJXBEFL-SFHVURJKSA-N
MW501.59 g/mol
LogP4.41
Rot. Bonds5

About (3S)-N-(1,3-benzothiazol-5-ylmethyl)-1-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide

(3S)-N-(1,3-benzothiazol-5-ylmethyl)-1-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide (PubChem CID 167205766) has the molecular formula C26H24FN7OS and a molecular weight of 501.59 g/mol. Its IUPAC name is (3S)-N-(1,3-benzothiazol-5-ylmethyl)-1-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(1,3-benzothiazol-5-ylmethyl)-1-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
PubChem CID167205766
Molecular FormulaC26H24FN7OS
Molecular Weight501.59 g/mol
Exact Mass501.17
IUPAC Name(3S)-N-(1,3-benzothiazol-5-ylmethyl)-1-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCc1ccc(-n2cc3c(N4CCC[C@H](C(=O)NCc5ccc6scnc6c5)C4)ncnc3n2)cc1F
InChIInChI=1S/C26H24FN7OS/c1-16-4-6-19(10-21(16)27)34-13-20-24(32-34)29-14-30-25(20)33-8-2-3-18(12-33)26(35)28-11-17-5-7-23-22(9-17)31-15-36-23/h4-7,9-10,13-15,18H,2-3,8,11-12H2,1H3,(H,28,35)/t18-/m0/s1
InChIKeyUVZZGKGSJXBEFL-SFHVURJKSA-N
XLogP4.41
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(1,3-benzothiazol-5-ylmethyl)-1-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(1,3-benzothiazol-5-ylmethyl)-1-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide (CID 167205766) is (3S)-N-(1,3-benzothiazol-5-ylmethyl)-1-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(1,3-benzothiazol-5-ylmethyl)-1-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(1,3-benzothiazol-5-ylmethyl)-1-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide is Cc1ccc(-n2cc3c(N4CCC[C@H](C(=O)NCc5ccc6scnc6c5)C4)ncnc3n2)cc1F.
What is the InChIKey of (3S)-N-(1,3-benzothiazol-5-ylmethyl)-1-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide?
The InChIKey is UVZZGKGSJXBEFL-SFHVURJKSA-N. The full InChI is InChI=1S/C26H24FN7OS/c1-16-4-6-19(10-21(16)27)34-13-20-24(32-34)29-14-30-25(20)33-8-2-3-18(12-33)26(35)28-11-17-5-7-23-22(9-17)31-15-36-23/h4-7,9-10,13-15,18H,2-3,8,11-12H2,1H3,(H,28,35)/t18-/m0/s1.
What are the key properties of (3S)-N-(1,3-benzothiazol-5-ylmethyl)-1-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide?
(3S)-N-(1,3-benzothiazol-5-ylmethyl)-1-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide has a molecular weight of 501.59 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(1,3-benzothiazol-5-ylmethyl)-1-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 167205766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).