4-amino-N-[[(3R)-oxolan-3-yl]methyl]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide

C15H17N3O2S2 — CID 95186361

IUPAC4-amino-N-[[(3R)-oxolan-3-yl]methyl]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESNc1c(C(=O)NC[C@H]2CCOC2)sc(=S)n1-c1ccccc1
InChIInChI=1S/C15H17N3O2S2/c16-13-12(14(19)17-8-10-6-7-20-9-10)22-15(21)18(13)11-4-2-1-3-5-11/h1-5,10H,6-9,16H2,(H,17,19)/t10-/m1/s1
InChIKeyCVSZFYNKEOTFBC-SNVBAGLBSA-N
MW335.45 g/mol
LogP2.62
Rot. Bonds4

About 4-amino-N-[[(3R)-oxolan-3-yl]methyl]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide

4-amino-N-[[(3R)-oxolan-3-yl]methyl]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide (PubChem CID 95186361) has the molecular formula C15H17N3O2S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 4-amino-N-[[(3R)-oxolan-3-yl]methyl]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-[[(3R)-oxolan-3-yl]methyl]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide
PubChem CID95186361
Molecular FormulaC15H17N3O2S2
Molecular Weight335.45 g/mol
Exact Mass335.08
IUPAC Name4-amino-N-[[(3R)-oxolan-3-yl]methyl]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESNc1c(C(=O)NC[C@H]2CCOC2)sc(=S)n1-c1ccccc1
InChIInChI=1S/C15H17N3O2S2/c16-13-12(14(19)17-8-10-6-7-20-9-10)22-15(21)18(13)11-4-2-1-3-5-11/h1-5,10H,6-9,16H2,(H,17,19)/t10-/m1/s1
InChIKeyCVSZFYNKEOTFBC-SNVBAGLBSA-N
XLogP2.62
TPSA69.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_B(17)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-(oxolan-3-ylmethyl)thiophene-2-carboxamide
CID 61112790
2-amino-N-(oxolan-3-ylmethyl)-5-phenylthiophene-3-carboxamide
CID 167495698
1-(2-aminophenyl)-N-(oxolan-3-ylmethyl)pyrazole-3-carboxamide
CID 61112236
3-amino-2-methyl-N-(oxolan-3-ylmethyl)-3-phenylpropanamide;hydrochloride
CID 119716804
3-ethyl-N-[[(3S)-oxolan-3-yl]methyl]pyridine-2-carboxamide
CID 169269388
ethane;3-methyl-N-(oxolan-3-ylmethyl)pyridine-2-carboxamide
CID 169269117
4-amino-2-chloro-N-(oxolan-3-ylmethyl)benzamide
CID 61112400
5-(benzylsulfanylmethyl)-N-(oxolan-3-ylmethyl)-1,2-oxazole-3-carboxamide
CID 90326219
2-amino-N-(oxan-3-ylmethyl)quinoline-4-carboxamide
CID 62160787
6-chloro-N-(oxolan-3-ylmethyl)pyridazine-3-carboxamide
CID 61052267
N-(oxolan-3-ylmethyl)-5-(2-phenylmethoxyethyl)-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 129201887
3,5-dihydroxy-N-(oxolan-3-ylmethyl)benzamide
CID 103892243

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[[(3R)-oxolan-3-yl]methyl]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-amino-N-[[(3R)-oxolan-3-yl]methyl]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide (CID 95186361) is 4-amino-N-[[(3R)-oxolan-3-yl]methyl]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-amino-N-[[(3R)-oxolan-3-yl]methyl]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-amino-N-[[(3R)-oxolan-3-yl]methyl]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide is Nc1c(C(=O)NC[C@H]2CCOC2)sc(=S)n1-c1ccccc1.
What is the InChIKey of 4-amino-N-[[(3R)-oxolan-3-yl]methyl]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The InChIKey is CVSZFYNKEOTFBC-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H17N3O2S2/c16-13-12(14(19)17-8-10-6-7-20-9-10)22-15(21)18(13)11-4-2-1-3-5-11/h1-5,10H,6-9,16H2,(H,17,19)/t10-/m1/s1.
What are the key properties of 4-amino-N-[[(3R)-oxolan-3-yl]methyl]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
4-amino-N-[[(3R)-oxolan-3-yl]methyl]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide has a molecular weight of 335.45 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[[(3R)-oxolan-3-yl]methyl]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 95186361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).