(3R,7aR)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

C21H29N3O5S — CID 32902455

IUPAC(3R,7aR)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCCOc1ccc(NC(=O)CN(C)C(=O)[C@@H]2CS[C@]3(C)CCC(=O)N23)cc1OCC
InChIInChI=1S/C21H29N3O5S/c1-5-28-16-8-7-14(11-17(16)29-6-2)22-18(25)12-23(4)20(27)15-13-30-21(3)10-9-19(26)24(15)21/h7-8,11,15H,5-6,9-10,12-13H2,1-4H3,(H,22,25)/t15-,21+/m0/s1
InChIKeySIYXXJBSMNMFDO-YCRPNKLZSA-N
MW435.55 g/mol
LogP2.33
Rot. Bonds8

About (3R,7aR)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

(3R,7aR)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 32902455) has the molecular formula C21H29N3O5S and a molecular weight of 435.55 g/mol. Its IUPAC name is (3R,7aR)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound Name(3R,7aR)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID32902455
Molecular FormulaC21H29N3O5S
Molecular Weight435.55 g/mol
Exact Mass435.18
IUPAC Name(3R,7aR)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCCOc1ccc(NC(=O)CN(C)C(=O)[C@@H]2CS[C@]3(C)CCC(=O)N23)cc1OCC
InChIInChI=1S/C21H29N3O5S/c1-5-28-16-8-7-14(11-17(16)29-6-2)22-18(25)12-23(4)20(27)15-13-30-21(3)10-9-19(26)24(15)21/h7-8,11,15H,5-6,9-10,12-13H2,1-4H3,(H,22,25)/t15-,21+/m0/s1
InChIKeySIYXXJBSMNMFDO-YCRPNKLZSA-N
XLogP2.33
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R,7aR)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 24982623
N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N,2-dimethylcyclopropane-1-carboxamide
CID 25162519
N-(3,4-dimethoxyphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 42998603
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7823172
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
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822386
[2-(3-chloro-4-methylanilino)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7823148
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7823316
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
(3R)-1-benzyl-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 51870658
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-chloro-4-methoxyphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 42888266

Frequently Asked Questions

What is the IUPAC name of (3R,7aR)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of (3R,7aR)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 32902455) is (3R,7aR)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for (3R,7aR)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for (3R,7aR)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is CCOc1ccc(NC(=O)CN(C)C(=O)[C@@H]2CS[C@]3(C)CCC(=O)N23)cc1OCC.
What is the InChIKey of (3R,7aR)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is SIYXXJBSMNMFDO-YCRPNKLZSA-N. The full InChI is InChI=1S/C21H29N3O5S/c1-5-28-16-8-7-14(11-17(16)29-6-2)22-18(25)12-23(4)20(27)15-13-30-21(3)10-9-19(26)24(15)21/h7-8,11,15H,5-6,9-10,12-13H2,1-4H3,(H,22,25)/t15-,21+/m0/s1.
What are the key properties of (3R,7aR)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
(3R,7aR)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 435.55 g/mol, XLogP of 2.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aR)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 32902455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).