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

C19H26N2O2S — CID 96570014

IUPAC(3R,7aS)-N-[2-(4-ethylphenyl)propan-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCCc1ccc(C(C)(C)NC(=O)[C@@H]2CS[C@@]3(C)CCC(=O)N23)cc1
InChIInChI=1S/C19H26N2O2S/c1-5-13-6-8-14(9-7-13)18(2,3)20-17(23)15-12-24-19(4)11-10-16(22)21(15)19/h6-9,15H,5,10-12H2,1-4H3,(H,20,23)/t15-,19-/m0/s1
InChIKeyPCODUTZCRUPFHV-KXBFYZLASA-N
MW346.50 g/mol
LogP3.05
Rot. Bonds4

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

(3R,7aS)-N-[2-(4-ethylphenyl)propan-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 96570014) has the molecular formula C19H26N2O2S and a molecular weight of 346.50 g/mol. Its IUPAC name is (3R,7aS)-N-[2-(4-ethylphenyl)propan-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound Name(3R,7aS)-N-[2-(4-ethylphenyl)propan-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID96570014
Molecular FormulaC19H26N2O2S
Molecular Weight346.50 g/mol
Exact Mass346.17
IUPAC Name(3R,7aS)-N-[2-(4-ethylphenyl)propan-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCCc1ccc(C(C)(C)NC(=O)[C@@H]2CS[C@@]3(C)CCC(=O)N23)cc1
InChIInChI=1S/C19H26N2O2S/c1-5-13-6-8-14(9-7-13)18(2,3)20-17(23)15-12-24-19(4)11-10-16(22)21(15)19/h6-9,15H,5,10-12H2,1-4H3,(H,20,23)/t15-,19-/m0/s1
InChIKeyPCODUTZCRUPFHV-KXBFYZLASA-N
XLogP3.05
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]phenyl]-2-methylpropanoic acid
CID 119253803
(3S,7aR)-N-[2-(4-tert-butylphenoxy)ethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 33304599
(3R,7aS)-7a-methyl-5-oxo-N-propyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 94330442
N-(2,2-difluoro-3-hydroxypropyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 104858111
(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-(2-ethyl-6-methylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 42998581
N-[2-(4-methoxyphenyl)ethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 42999121
N-[2-(ethylamino)ethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 119505907
(3S,7aR)-7a-methyl-5-oxo-N-propan-2-yl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 94334881
N-methoxy-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 60716851
7a-methyl-5-oxo-N-(3,3,3-trifluoro-2-hydroxypropyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 103730658
(3S,7aS)-7a-methyl-5-oxo-N-pyrrol-1-yl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 96792221

Frequently Asked Questions

What is the IUPAC name of (3R,7aS)-N-[2-(4-ethylphenyl)propan-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of (3R,7aS)-N-[2-(4-ethylphenyl)propan-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 96570014) is (3R,7aS)-N-[2-(4-ethylphenyl)propan-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for (3R,7aS)-N-[2-(4-ethylphenyl)propan-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for (3R,7aS)-N-[2-(4-ethylphenyl)propan-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is CCc1ccc(C(C)(C)NC(=O)[C@@H]2CS[C@@]3(C)CCC(=O)N23)cc1.
What is the InChIKey of (3R,7aS)-N-[2-(4-ethylphenyl)propan-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is PCODUTZCRUPFHV-KXBFYZLASA-N. The full InChI is InChI=1S/C19H26N2O2S/c1-5-13-6-8-14(9-7-13)18(2,3)20-17(23)15-12-24-19(4)11-10-16(22)21(15)19/h6-9,15H,5,10-12H2,1-4H3,(H,20,23)/t15-,19-/m0/s1.
What are the key properties of (3R,7aS)-N-[2-(4-ethylphenyl)propan-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
(3R,7aS)-N-[2-(4-ethylphenyl)propan-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 346.50 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aS)-N-[2-(4-ethylphenyl)propan-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 96570014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).