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

C12H14N4O2S2 — CID 110133380

IUPACN-[(3R,4R)-4-hydroxy-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(N[C@@H]1CN(Cc2nccs2)C[C@H]1O)c1cscn1
InChIInChI=1S/C12H14N4O2S2/c17-10-4-16(5-11-13-1-2-20-11)3-8(10)15-12(18)9-6-19-7-14-9/h1-2,6-8,10,17H,3-5H2,(H,15,18)/t8-,10-/m1/s1
InChIKeyRXIUGBOLZUSAFP-PSASIEDQSA-N
MW310.40 g/mol
LogP0.57
Rot. Bonds4

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

N-[(3R,4R)-4-hydroxy-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide (PubChem CID 110133380) has the molecular formula C12H14N4O2S2 and a molecular weight of 310.40 g/mol. Its IUPAC name is N-[(3R,4R)-4-hydroxy-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3R,4R)-4-hydroxy-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide
PubChem CID110133380
Molecular FormulaC12H14N4O2S2
Molecular Weight310.40 g/mol
Exact Mass310.06
IUPAC NameN-[(3R,4R)-4-hydroxy-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(N[C@@H]1CN(Cc2nccs2)C[C@H]1O)c1cscn1
InChIInChI=1S/C12H14N4O2S2/c17-10-4-16(5-11-13-1-2-20-11)3-8(10)15-12(18)9-6-19-7-14-9/h1-2,6-8,10,17H,3-5H2,(H,15,18)/t8-,10-/m1/s1
InChIKeyRXIUGBOLZUSAFP-PSASIEDQSA-N
XLogP0.57
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3R,4R)-4-hydroxy-1-[(1-propylpyrazol-4-yl)methyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide
CID 110133407
N-[(3R,4R)-1-cyclopentyl-4-hydroxypyrrolidin-3-yl]-1,3-thiazole-4-carboxamide
CID 110133384
N-[(3R,4R)-4-hydroxy-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]pyrazine-2-carboxamide
CID 110133362
N-(2-propylcyclopropyl)-1,3-thiazole-4-carboxamide
CID 103713530
N-[(3R,4R)-4-hydroxy-1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidin-3-yl]pyrazine-2-carboxamide
CID 110133335
N-[(3R,4R)-4-hydroxy-1-(quinolin-4-ylmethyl)pyrrolidin-3-yl]pyrazine-2-carboxamide
CID 110133360
N-(1-benzylpiperidin-3-yl)-1,3-thiazole-4-carboxamide
CID 63235597
N-[(3R,4R)-1-(1-benzothiophen-2-ylmethyl)-4-hydroxypyrrolidin-3-yl]pyrazine-2-carboxamide
CID 110133376
5-methyl-1-(1,3-thiazol-2-ylmethyl)piperidin-3-ol
CID 130802820
(3S,5R)-5-methyl-1-(1,3-thiazol-2-ylmethyl)piperidin-3-ol
CID 130802814
N-(4-methoxypyrrolidin-3-yl)-1,3-thiazole-4-carboxamide
CID 76982257
N-[(3R,4R)-3-hydroxy-1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]-5-propan-2-yl-1,2-oxazole-3-carboxamide
CID 118786054

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-4-hydroxy-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(3R,4R)-4-hydroxy-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide (CID 110133380) is N-[(3R,4R)-4-hydroxy-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(3R,4R)-4-hydroxy-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(3R,4R)-4-hydroxy-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide is O=C(N[C@@H]1CN(Cc2nccs2)C[C@H]1O)c1cscn1.
What is the InChIKey of N-[(3R,4R)-4-hydroxy-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is RXIUGBOLZUSAFP-PSASIEDQSA-N. The full InChI is InChI=1S/C12H14N4O2S2/c17-10-4-16(5-11-13-1-2-20-11)3-8(10)15-12(18)9-6-19-7-14-9/h1-2,6-8,10,17H,3-5H2,(H,15,18)/t8-,10-/m1/s1.
What are the key properties of N-[(3R,4R)-4-hydroxy-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide?
N-[(3R,4R)-4-hydroxy-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 310.40 g/mol, XLogP of 0.57, 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-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 110133380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).