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

C20H23N3O3S2 — CID 8918204

IUPAC(3R,7aS)-7a-methyl-5-oxo-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCCCOc1ccc(-c2csc(NC(=O)[C@@H]3CS[C@@]4(C)CCC(=O)N34)n2)cc1
InChIInChI=1S/C20H23N3O3S2/c1-3-10-26-14-6-4-13(5-7-14)15-11-27-19(21-15)22-18(25)16-12-28-20(2)9-8-17(24)23(16)20/h4-7,11,16H,3,8-10,12H2,1-2H3,(H,21,22,25)/t16-,20-/m0/s1
InChIKeyYKFAKJZKXSRVLN-JXFKEZNVSA-N
MW417.56 g/mol
LogP3.99
Rot. Bonds6

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

(3R,7aS)-7a-methyl-5-oxo-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 8918204) has the molecular formula C20H23N3O3S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is (3R,7aS)-7a-methyl-5-oxo-N-[4-(4-propoxyphenyl)-1,3-thiazol-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-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID8918204
Molecular FormulaC20H23N3O3S2
Molecular Weight417.56 g/mol
Exact Mass417.12
IUPAC Name(3R,7aS)-7a-methyl-5-oxo-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCCCOc1ccc(-c2csc(NC(=O)[C@@H]3CS[C@@]4(C)CCC(=O)N34)n2)cc1
InChIInChI=1S/C20H23N3O3S2/c1-3-10-26-14-6-4-13(5-7-14)15-11-27-19(21-15)22-18(25)16-12-28-20(2)9-8-17(24)23(16)20/h4-7,11,16H,3,8-10,12H2,1-2H3,(H,21,22,25)/t16-,20-/m0/s1
InChIKeyYKFAKJZKXSRVLN-JXFKEZNVSA-N
XLogP3.99
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,7aS)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 8780710
(3S,7aR)-7a-methyl-5-oxo-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 8780782
(3S,7aS)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 39964940
N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 42889168
(3R,7aS)-7a-methyl-N-(4-methyl-1,3-thiazol-2-yl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 41291428
(3S,7aS)-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 7872576
(3S,7aR)-N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 30824013
7a-methyl-5-oxo-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 86982820
(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
2-phenyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 3414920
7a-methyl-5-oxo-N-[4-(1,3-thiazol-2-yl)phenyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 17405550
2-(3,4-dimethoxyphenyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 7920230

Frequently Asked Questions

What is the IUPAC name of (3R,7aS)-7a-methyl-5-oxo-N-[4-(4-propoxyphenyl)-1,3-thiazol-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-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 8918204) is (3R,7aS)-7a-methyl-5-oxo-N-[4-(4-propoxyphenyl)-1,3-thiazol-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-[4-(4-propoxyphenyl)-1,3-thiazol-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-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is CCCOc1ccc(-c2csc(NC(=O)[C@@H]3CS[C@@]4(C)CCC(=O)N34)n2)cc1.
What is the InChIKey of (3R,7aS)-7a-methyl-5-oxo-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is YKFAKJZKXSRVLN-JXFKEZNVSA-N. The full InChI is InChI=1S/C20H23N3O3S2/c1-3-10-26-14-6-4-13(5-7-14)15-11-27-19(21-15)22-18(25)16-12-28-20(2)9-8-17(24)23(16)20/h4-7,11,16H,3,8-10,12H2,1-2H3,(H,21,22,25)/t16-,20-/m0/s1.
What are the key properties of (3R,7aS)-7a-methyl-5-oxo-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
(3R,7aS)-7a-methyl-5-oxo-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 417.56 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aS)-7a-methyl-5-oxo-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 8918204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).