N-[(3R,4R)-4-hydroxy-1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide

C14H17N5O2S — CID 155900878

IUPACN-[(3R,4R)-4-hydroxy-1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide
SMILESCc1nccc(CN2C[C@@H](O)[C@H](NC(=O)c3cscn3)C2)n1
InChIInChI=1S/C14H17N5O2S/c1-9-15-3-2-10(17-9)4-19-5-11(13(20)6-19)18-14(21)12-7-22-8-16-12/h2-3,7-8,11,13,20H,4-6H2,1H3,(H,18,21)/t11-,13-/m1/s1
InChIKeyCOJKDRTYDBRQTM-DGCLKSJQSA-N
MW319.39 g/mol
LogP0.22
Rot. Bonds4

About N-[(3R,4R)-4-hydroxy-1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide

N-[(3R,4R)-4-hydroxy-1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide (PubChem CID 155900878) has the molecular formula C14H17N5O2S and a molecular weight of 319.39 g/mol. Its IUPAC name is N-[(3R,4R)-4-hydroxy-1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3R,4R)-4-hydroxy-1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide
PubChem CID155900878
Molecular FormulaC14H17N5O2S
Molecular Weight319.39 g/mol
Exact Mass319.11
IUPAC NameN-[(3R,4R)-4-hydroxy-1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide
SMILESCc1nccc(CN2C[C@@H](O)[C@H](NC(=O)c3cscn3)C2)n1
InChIInChI=1S/C14H17N5O2S/c1-9-15-3-2-10(17-9)4-19-5-11(13(20)6-19)18-14(21)12-7-22-8-16-12/h2-3,7-8,11,13,20H,4-6H2,1H3,(H,18,21)/t11-,13-/m1/s1
InChIKeyCOJKDRTYDBRQTM-DGCLKSJQSA-N
XLogP0.22
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-4-hydroxy-1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(3R,4R)-4-hydroxy-1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide (CID 155900878) is N-[(3R,4R)-4-hydroxy-1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(3R,4R)-4-hydroxy-1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(3R,4R)-4-hydroxy-1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide is Cc1nccc(CN2C[C@@H](O)[C@H](NC(=O)c3cscn3)C2)n1.
What is the InChIKey of N-[(3R,4R)-4-hydroxy-1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is COJKDRTYDBRQTM-DGCLKSJQSA-N. The full InChI is InChI=1S/C14H17N5O2S/c1-9-15-3-2-10(17-9)4-19-5-11(13(20)6-19)18-14(21)12-7-22-8-16-12/h2-3,7-8,11,13,20H,4-6H2,1H3,(H,18,21)/t11-,13-/m1/s1.
What are the key properties of N-[(3R,4R)-4-hydroxy-1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide?
N-[(3R,4R)-4-hydroxy-1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 319.39 g/mol, XLogP of 0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-4-hydroxy-1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155900878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).