(3S,7aS)-7a-methyl-N-[(4-methylphenyl)methyl]-5-oxo-N-prop-2-ynyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

C19H22N2O2S — CID 95149783

IUPAC(3S,7aS)-7a-methyl-N-[(4-methylphenyl)methyl]-5-oxo-N-prop-2-ynyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESC#CCN(Cc1ccc(C)cc1)C(=O)[C@H]1CS[C@@]2(C)CCC(=O)N12
InChIInChI=1S/C19H22N2O2S/c1-4-11-20(12-15-7-5-14(2)6-8-15)18(23)16-13-24-19(3)10-9-17(22)21(16)19/h1,5-8,16H,9-13H2,2-3H3/t16-,19+/m1/s1
InChIKeyZODINPMXJURKOG-APWZRJJASA-N
MW342.46 g/mol
LogP2.41
Rot. Bonds4

About (3S,7aS)-7a-methyl-N-[(4-methylphenyl)methyl]-5-oxo-N-prop-2-ynyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

(3S,7aS)-7a-methyl-N-[(4-methylphenyl)methyl]-5-oxo-N-prop-2-ynyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 95149783) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is (3S,7aS)-7a-methyl-N-[(4-methylphenyl)methyl]-5-oxo-N-prop-2-ynyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound Name(3S,7aS)-7a-methyl-N-[(4-methylphenyl)methyl]-5-oxo-N-prop-2-ynyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID95149783
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC Name(3S,7aS)-7a-methyl-N-[(4-methylphenyl)methyl]-5-oxo-N-prop-2-ynyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESC#CCN(Cc1ccc(C)cc1)C(=O)[C@H]1CS[C@@]2(C)CCC(=O)N12
InChIInChI=1S/C19H22N2O2S/c1-4-11-20(12-15-7-5-14(2)6-8-15)18(23)16-13-24-19(3)10-9-17(22)21(16)19/h1,5-8,16H,9-13H2,2-3H3/t16-,19+/m1/s1
InChIKeyZODINPMXJURKOG-APWZRJJASA-N
XLogP2.41
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(4-methylphenyl)methyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822528
N-[(4-fluorophenyl)methyl]-7a-methyl-5-oxo-N-pentyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 55362496
N-[(2-chlorophenyl)methyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 47004474
N-[(5-chlorothiophen-2-yl)methyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 51177693
7a-methyl-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 16546198
N,7a-dimethyl-N-[(2-methylphenyl)methyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 51158165
N-[(3,4-dimethoxyphenyl)methyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 25163108
7a-methyl-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 4790679
7a-methyl-N-[2-[(4-methylphenyl)methylcarbamoyl]phenyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 55467128
N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 42892979
(3S,7aS)-N-[2-[(dimethylamino)methyl]-4-methylphenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 95330768
(3S,7aR)-N-(2-chloro-4-methylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 8885874

Frequently Asked Questions

What is the IUPAC name of (3S,7aS)-7a-methyl-N-[(4-methylphenyl)methyl]-5-oxo-N-prop-2-ynyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of (3S,7aS)-7a-methyl-N-[(4-methylphenyl)methyl]-5-oxo-N-prop-2-ynyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 95149783) is (3S,7aS)-7a-methyl-N-[(4-methylphenyl)methyl]-5-oxo-N-prop-2-ynyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for (3S,7aS)-7a-methyl-N-[(4-methylphenyl)methyl]-5-oxo-N-prop-2-ynyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for (3S,7aS)-7a-methyl-N-[(4-methylphenyl)methyl]-5-oxo-N-prop-2-ynyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is C#CCN(Cc1ccc(C)cc1)C(=O)[C@H]1CS[C@@]2(C)CCC(=O)N12.
What is the InChIKey of (3S,7aS)-7a-methyl-N-[(4-methylphenyl)methyl]-5-oxo-N-prop-2-ynyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is ZODINPMXJURKOG-APWZRJJASA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-4-11-20(12-15-7-5-14(2)6-8-15)18(23)16-13-24-19(3)10-9-17(22)21(16)19/h1,5-8,16H,9-13H2,2-3H3/t16-,19+/m1/s1.
What are the key properties of (3S,7aS)-7a-methyl-N-[(4-methylphenyl)methyl]-5-oxo-N-prop-2-ynyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
(3S,7aS)-7a-methyl-N-[(4-methylphenyl)methyl]-5-oxo-N-prop-2-ynyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 342.46 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aS)-7a-methyl-N-[(4-methylphenyl)methyl]-5-oxo-N-prop-2-ynyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 95149783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).