(3R,7aS)-7a-methyl-5-oxo-N-[(2R)-4-phenylbutan-2-yl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

C18H24N2O2S — CID 31462570

IUPAC(3R,7aS)-7a-methyl-5-oxo-N-[(2R)-4-phenylbutan-2-yl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESC[C@H](CCc1ccccc1)NC(=O)[C@@H]1CS[C@@]2(C)CCC(=O)N12
InChIInChI=1S/C18H24N2O2S/c1-13(8-9-14-6-4-3-5-7-14)19-17(22)15-12-23-18(2)11-10-16(21)20(15)18/h3-7,13,15H,8-12H2,1-2H3,(H,19,22)/t13-,15+,18+/m1/s1
InChIKeyROOVCXWTPMEDDP-XUWXXGDYSA-N
MW332.47 g/mol
LogP2.58
Rot. Bonds5

About (3R,7aS)-7a-methyl-5-oxo-N-[(2R)-4-phenylbutan-2-yl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

(3R,7aS)-7a-methyl-5-oxo-N-[(2R)-4-phenylbutan-2-yl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 31462570) has the molecular formula C18H24N2O2S and a molecular weight of 332.47 g/mol. Its IUPAC name is (3R,7aS)-7a-methyl-5-oxo-N-[(2R)-4-phenylbutan-2-yl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound Name(3R,7aS)-7a-methyl-5-oxo-N-[(2R)-4-phenylbutan-2-yl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID31462570
Molecular FormulaC18H24N2O2S
Molecular Weight332.47 g/mol
Exact Mass332.16
IUPAC Name(3R,7aS)-7a-methyl-5-oxo-N-[(2R)-4-phenylbutan-2-yl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESC[C@H](CCc1ccccc1)NC(=O)[C@@H]1CS[C@@]2(C)CCC(=O)N12
InChIInChI=1S/C18H24N2O2S/c1-13(8-9-14-6-4-3-5-7-14)19-17(22)15-12-23-18(2)11-10-16(21)20(15)18/h3-7,13,15H,8-12H2,1-2H3,(H,19,22)/t13-,15+,18+/m1/s1
InChIKeyROOVCXWTPMEDDP-XUWXXGDYSA-N
XLogP2.58
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,7aR)-7a-methyl-5-oxo-N-(2-phenylethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 26865707
N-(1,2-diphenylethyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 43022082
2-[[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]methyl]-3-phenylpropanoic acid
CID 119233379
[2-oxo-2-(2-phenylethylamino)ethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7823342
N-[(4-ethoxyphenyl)-phenylmethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 55674554
7a-methyl-N-[(2-methylphenyl)methyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 43024937
7a-methyl-5-oxo-N-(4-phenylphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 51155666
N-[2-(2-fluorophenoxy)-1-phenylethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 55737287
N-(2-hydroxypropyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 43392746
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 103798939
N-[1-(2,5-dimethylphenyl)ethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 51150273
[(2R)-1-anilino-1-oxopropan-2-yl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822820

Frequently Asked Questions

What is the IUPAC name of (3R,7aS)-7a-methyl-5-oxo-N-[(2R)-4-phenylbutan-2-yl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of (3R,7aS)-7a-methyl-5-oxo-N-[(2R)-4-phenylbutan-2-yl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 31462570) is (3R,7aS)-7a-methyl-5-oxo-N-[(2R)-4-phenylbutan-2-yl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for (3R,7aS)-7a-methyl-5-oxo-N-[(2R)-4-phenylbutan-2-yl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for (3R,7aS)-7a-methyl-5-oxo-N-[(2R)-4-phenylbutan-2-yl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is C[C@H](CCc1ccccc1)NC(=O)[C@@H]1CS[C@@]2(C)CCC(=O)N12.
What is the InChIKey of (3R,7aS)-7a-methyl-5-oxo-N-[(2R)-4-phenylbutan-2-yl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is ROOVCXWTPMEDDP-XUWXXGDYSA-N. The full InChI is InChI=1S/C18H24N2O2S/c1-13(8-9-14-6-4-3-5-7-14)19-17(22)15-12-23-18(2)11-10-16(21)20(15)18/h3-7,13,15H,8-12H2,1-2H3,(H,19,22)/t13-,15+,18+/m1/s1.
What are the key properties of (3R,7aS)-7a-methyl-5-oxo-N-[(2R)-4-phenylbutan-2-yl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
(3R,7aS)-7a-methyl-5-oxo-N-[(2R)-4-phenylbutan-2-yl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 332.47 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aS)-7a-methyl-5-oxo-N-[(2R)-4-phenylbutan-2-yl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 31462570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).