(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

C20H28N2O3S — CID 33304599

IUPAC(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
SMILESCC(C)(C)c1ccc(OCCNC(=O)[C@H]2CS[C@]3(C)CCC(=O)N23)cc1
InChIInChI=1S/C20H28N2O3S/c1-19(2,3)14-5-7-15(8-6-14)25-12-11-21-18(24)16-13-26-20(4)10-9-17(23)22(16)20/h5-8,16H,9-13H2,1-4H3,(H,21,24)/t16-,20-/m1/s1
InChIKeyZJZBVFIBQLLFFE-OXQOHEQNSA-N
MW376.52 g/mol
LogP2.93
Rot. Bonds5

About (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

(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 (PubChem CID 33304599) has the molecular formula C20H28N2O3S and a molecular weight of 376.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID33304599
Molecular FormulaC20H28N2O3S
Molecular Weight376.52 g/mol
Exact Mass376.18
IUPAC Name(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
SMILESCC(C)(C)c1ccc(OCCNC(=O)[C@H]2CS[C@]3(C)CCC(=O)N23)cc1
InChIInChI=1S/C20H28N2O3S/c1-19(2,3)14-5-7-15(8-6-14)25-12-11-21-18(24)16-13-26-20(4)10-9-17(23)22(16)20/h5-8,16H,9-13H2,1-4H3,(H,21,24)/t16-,20-/m1/s1
InChIKeyZJZBVFIBQLLFFE-OXQOHEQNSA-N
XLogP2.93
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-methoxyphenyl)ethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 42999121
(3S,7aR)-N-(3-ethoxypropyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 94812225
(3R,7aR)-7a-methyl-5-oxo-N-(2-phenylethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 26865707
(3R,7aR)-7a-methyl-5-oxo-N-(2-thiophen-2-ylethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 33119838
N-(6-hydroxyhexyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 103918889
(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
(3R,7aR)-N-[3-(methanesulfonamido)propyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 94797370
N-(2-hydroxypropyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 43392746
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
N-(2-bromoprop-2-enyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 115594429
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 115362376

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)c1ccc(OCCNC(=O)[C@H]2CS[C@]3(C)CCC(=O)N23)cc1.
What is the InChIKey of (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?
The InChIKey is ZJZBVFIBQLLFFE-OXQOHEQNSA-N. The full InChI is InChI=1S/C20H28N2O3S/c1-19(2,3)14-5-7-15(8-6-14)25-12-11-21-18(24)16-13-26-20(4)10-9-17(23)22(16)20/h5-8,16H,9-13H2,1-4H3,(H,21,24)/t16-,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 376.52 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 33304599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).