(3S)-N-(1,3-benzothiazol-2-yl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide

C22H23N7OS — CID 95367740

IUPAC(3S)-N-(1,3-benzothiazol-2-yl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCc1cc(C)n(-c2cc(N3CCC[C@H](C(=O)Nc4nc5ccccc5s4)C3)ncn2)n1
InChIInChI=1S/C22H23N7OS/c1-14-10-15(2)29(27-14)20-11-19(23-13-24-20)28-9-5-6-16(12-28)21(30)26-22-25-17-7-3-4-8-18(17)31-22/h3-4,7-8,10-11,13,16H,5-6,9,12H2,1-2H3,(H,25,26,30)/t16-/m0/s1
InChIKeyFOKICYFERVKDSC-INIZCTEOSA-N
MW433.54 g/mol
LogP3.74
Rot. Bonds4

About (3S)-N-(1,3-benzothiazol-2-yl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide

(3S)-N-(1,3-benzothiazol-2-yl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide (PubChem CID 95367740) has the molecular formula C22H23N7OS and a molecular weight of 433.54 g/mol. Its IUPAC name is (3S)-N-(1,3-benzothiazol-2-yl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(1,3-benzothiazol-2-yl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
PubChem CID95367740
Molecular FormulaC22H23N7OS
Molecular Weight433.54 g/mol
Exact Mass433.17
IUPAC Name(3S)-N-(1,3-benzothiazol-2-yl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCc1cc(C)n(-c2cc(N3CCC[C@H](C(=O)Nc4nc5ccccc5s4)C3)ncn2)n1
InChIInChI=1S/C22H23N7OS/c1-14-10-15(2)29(27-14)20-11-19(23-13-24-20)28-9-5-6-16(12-28)21(30)26-22-25-17-7-3-4-8-18(17)31-22/h3-4,7-8,10-11,13,16H,5-6,9,12H2,1-2H3,(H,25,26,30)/t16-/m0/s1
InChIKeyFOKICYFERVKDSC-INIZCTEOSA-N
XLogP3.74
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 53.74
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-2-yl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(1,3-benzothiazol-2-yl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide (CID 95367740) is (3S)-N-(1,3-benzothiazol-2-yl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(1,3-benzothiazol-2-yl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(1,3-benzothiazol-2-yl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide is Cc1cc(C)n(-c2cc(N3CCC[C@H](C(=O)Nc4nc5ccccc5s4)C3)ncn2)n1.
What is the InChIKey of (3S)-N-(1,3-benzothiazol-2-yl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide?
The InChIKey is FOKICYFERVKDSC-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23N7OS/c1-14-10-15(2)29(27-14)20-11-19(23-13-24-20)28-9-5-6-16(12-28)21(30)26-22-25-17-7-3-4-8-18(17)31-22/h3-4,7-8,10-11,13,16H,5-6,9,12H2,1-2H3,(H,25,26,30)/t16-/m0/s1.
What are the key properties of (3S)-N-(1,3-benzothiazol-2-yl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide?
(3S)-N-(1,3-benzothiazol-2-yl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide has a molecular weight of 433.54 g/mol, XLogP of 3.74, 4 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-2-yl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 95367740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).