(4R)-N-[4-(hydroxymethyl)thian-4-yl]-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxamide

C16H20N2O2S2 — CID 126824514

IUPAC(4R)-N-[4-(hydroxymethyl)thian-4-yl]-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxamide
SMILESO=C(NC1(CO)CCSCC1)[C@@H]1CSC(c2ccccc2)=N1
InChIInChI=1S/C16H20N2O2S2/c19-11-16(6-8-21-9-7-16)18-14(20)13-10-22-15(17-13)12-4-2-1-3-5-12/h1-5,13,19H,6-11H2,(H,18,20)/t13-/m0/s1
InChIKeyWTKGJVYRIRLOBA-ZDUSSCGKSA-N
MW336.48 g/mol
LogP1.92
Rot. Bonds4

About (4R)-N-[4-(hydroxymethyl)thian-4-yl]-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxamide

(4R)-N-[4-(hydroxymethyl)thian-4-yl]-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxamide (PubChem CID 126824514) has the molecular formula C16H20N2O2S2 and a molecular weight of 336.48 g/mol. Its IUPAC name is (4R)-N-[4-(hydroxymethyl)thian-4-yl]-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name(4R)-N-[4-(hydroxymethyl)thian-4-yl]-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxamide
PubChem CID126824514
Molecular FormulaC16H20N2O2S2
Molecular Weight336.48 g/mol
Exact Mass336.10
IUPAC Name(4R)-N-[4-(hydroxymethyl)thian-4-yl]-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxamide
SMILESO=C(NC1(CO)CCSCC1)[C@@H]1CSC(c2ccccc2)=N1
InChIInChI=1S/C16H20N2O2S2/c19-11-16(6-8-21-9-7-16)18-14(20)13-10-22-15(17-13)12-4-2-1-3-5-12/h1-5,13,19H,6-11H2,(H,18,20)/t13-/m0/s1
InChIKeyWTKGJVYRIRLOBA-ZDUSSCGKSA-N
XLogP1.92
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-methoxy-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxamide
CID 64974725
N-(2-methylpropoxy)-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxamide
CID 82723067
N-(2-cyclopropyl-2-hydroxyethyl)-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxamide
CID 63295180
2-cyclopropyl-2-[(2-phenyl-4,5-dihydro-1,3-thiazole-4-carbonyl)amino]acetic acid
CID 62695531
3-methyl-2-[(2-phenyl-4,5-dihydro-1,3-thiazole-4-carbonyl)amino]butanoic acid
CID 43353957
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(2-phenyl-4,5-dihydro-1,3-thiazol-4-yl)methanone
CID 102784796
[4-(hydroxymethyl)piperidin-1-yl]-(2-phenyl-4,5-dihydro-1,3-thiazol-4-yl)methanone
CID 60956763
N-[4-(hydroxymethyl)thian-4-yl]-2-isoquinolin-4-ylacetamide
CID 126829290
N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxamide
CID 107482480
[3-(hydroxymethyl)-2,3-dihydroindol-1-yl]-[(4R)-2-phenyl-4,5-dihydro-1,3-thiazol-4-yl]methanone
CID 138029006
(4R)-2-(4-methylphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 25259748
(4S)-2-pyridin-3-yl-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 7032537

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[4-(hydroxymethyl)thian-4-yl]-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxamide?
The IUPAC name of (4R)-N-[4-(hydroxymethyl)thian-4-yl]-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxamide (CID 126824514) is (4R)-N-[4-(hydroxymethyl)thian-4-yl]-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxamide.
What is the SMILES notation for (4R)-N-[4-(hydroxymethyl)thian-4-yl]-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxamide?
The canonical SMILES for (4R)-N-[4-(hydroxymethyl)thian-4-yl]-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxamide is O=C(NC1(CO)CCSCC1)[C@@H]1CSC(c2ccccc2)=N1.
What is the InChIKey of (4R)-N-[4-(hydroxymethyl)thian-4-yl]-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxamide?
The InChIKey is WTKGJVYRIRLOBA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20N2O2S2/c19-11-16(6-8-21-9-7-16)18-14(20)13-10-22-15(17-13)12-4-2-1-3-5-12/h1-5,13,19H,6-11H2,(H,18,20)/t13-/m0/s1.
What are the key properties of (4R)-N-[4-(hydroxymethyl)thian-4-yl]-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxamide?
(4R)-N-[4-(hydroxymethyl)thian-4-yl]-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxamide has a molecular weight of 336.48 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[4-(hydroxymethyl)thian-4-yl]-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 126824514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).