N-[(3R,4S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxypiperidin-3-yl]-3-pyridin-2-yl-1H-pyrazole-5-carboxamide

C19H22N6O2S — CID 146042002

IUPACN-[(3R,4S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxypiperidin-3-yl]-3-pyridin-2-yl-1H-pyrazole-5-carboxamide
SMILESCc1nc(N2CC[C@H](O)[C@H](NC(=O)c3cc(-c4ccccn4)n[nH]3)C2)sc1C
InChIInChI=1S/C19H22N6O2S/c1-11-12(2)28-19(21-11)25-8-6-17(26)16(10-25)22-18(27)15-9-14(23-24-15)13-5-3-4-7-20-13/h3-5,7,9,16-17,26H,6,8,10H2,1-2H3,(H,22,27)(H,23,24)/t16-,17+/m1/s1
InChIKeyZAVVSYOYTRERDV-SJORKVTESA-N
MW398.49 g/mol
LogP1.91
Rot. Bonds4

About N-[(3R,4S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxypiperidin-3-yl]-3-pyridin-2-yl-1H-pyrazole-5-carboxamide

N-[(3R,4S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxypiperidin-3-yl]-3-pyridin-2-yl-1H-pyrazole-5-carboxamide (PubChem CID 146042002) has the molecular formula C19H22N6O2S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-[(3R,4S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxypiperidin-3-yl]-3-pyridin-2-yl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxypiperidin-3-yl]-3-pyridin-2-yl-1H-pyrazole-5-carboxamide
PubChem CID146042002
Molecular FormulaC19H22N6O2S
Molecular Weight398.49 g/mol
Exact Mass398.15
IUPAC NameN-[(3R,4S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxypiperidin-3-yl]-3-pyridin-2-yl-1H-pyrazole-5-carboxamide
SMILESCc1nc(N2CC[C@H](O)[C@H](NC(=O)c3cc(-c4ccccn4)n[nH]3)C2)sc1C
InChIInChI=1S/C19H22N6O2S/c1-11-12(2)28-19(21-11)25-8-6-17(26)16(10-25)22-18(27)15-9-14(23-24-15)13-5-3-4-7-20-13/h3-5,7,9,16-17,26H,6,8,10H2,1-2H3,(H,22,27)(H,23,24)/t16-,17+/m1/s1
InChIKeyZAVVSYOYTRERDV-SJORKVTESA-N
XLogP1.91
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxypiperidin-3-yl]-3-pyridin-2-yl-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(3R,4S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxypiperidin-3-yl]-3-pyridin-2-yl-1H-pyrazole-5-carboxamide (CID 146042002) is N-[(3R,4S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxypiperidin-3-yl]-3-pyridin-2-yl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(3R,4S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxypiperidin-3-yl]-3-pyridin-2-yl-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(3R,4S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxypiperidin-3-yl]-3-pyridin-2-yl-1H-pyrazole-5-carboxamide is Cc1nc(N2CC[C@H](O)[C@H](NC(=O)c3cc(-c4ccccn4)n[nH]3)C2)sc1C.
What is the InChIKey of N-[(3R,4S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxypiperidin-3-yl]-3-pyridin-2-yl-1H-pyrazole-5-carboxamide?
The InChIKey is ZAVVSYOYTRERDV-SJORKVTESA-N. The full InChI is InChI=1S/C19H22N6O2S/c1-11-12(2)28-19(21-11)25-8-6-17(26)16(10-25)22-18(27)15-9-14(23-24-15)13-5-3-4-7-20-13/h3-5,7,9,16-17,26H,6,8,10H2,1-2H3,(H,22,27)(H,23,24)/t16-,17+/m1/s1.
What are the key properties of N-[(3R,4S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxypiperidin-3-yl]-3-pyridin-2-yl-1H-pyrazole-5-carboxamide?
N-[(3R,4S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxypiperidin-3-yl]-3-pyridin-2-yl-1H-pyrazole-5-carboxamide has a molecular weight of 398.49 g/mol, XLogP of 1.91, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxypiperidin-3-yl]-3-pyridin-2-yl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 146042002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).