(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

C19H21N3O2S2 — CID 7872576

IUPAC(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
SMILESCc1ccc(C)c(-c2csc(NC(=O)[C@H]3CS[C@@]4(C)CCC(=O)N34)n2)c1
InChIInChI=1S/C19H21N3O2S2/c1-11-4-5-12(2)13(8-11)14-9-25-18(20-14)21-17(24)15-10-26-19(3)7-6-16(23)22(15)19/h4-5,8-9,15H,6-7,10H2,1-3H3,(H,20,21,24)/t15-,19+/m1/s1
InChIKeySVRCLGNXRDQURX-BEFAXECRSA-N
MW387.53 g/mol
LogP3.82
Rot. Bonds3

About (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

(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 (PubChem CID 7872576) has the molecular formula C19H21N3O2S2 and a molecular weight of 387.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID7872576
Molecular FormulaC19H21N3O2S2
Molecular Weight387.53 g/mol
Exact Mass387.11
IUPAC Name(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
SMILESCc1ccc(C)c(-c2csc(NC(=O)[C@H]3CS[C@@]4(C)CCC(=O)N34)n2)c1
InChIInChI=1S/C19H21N3O2S2/c1-11-4-5-12(2)13(8-11)14-9-25-18(20-14)21-17(24)15-10-26-19(3)7-6-16(23)22(15)19/h4-5,8-9,15H,6-7,10H2,1-3H3,(H,20,21,24)/t15-,19+/m1/s1
InChIKeySVRCLGNXRDQURX-BEFAXECRSA-N
XLogP3.82
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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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)-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
(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
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
(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
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
(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
N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 16551751
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
(3S,7aR)-N-(2-chloro-4-methylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 8885874
7a-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 47110684

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(C)c(-c2csc(NC(=O)[C@H]3CS[C@@]4(C)CCC(=O)N34)n2)c1.
What is the InChIKey of (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?
The InChIKey is SVRCLGNXRDQURX-BEFAXECRSA-N. The full InChI is InChI=1S/C19H21N3O2S2/c1-11-4-5-12(2)13(8-11)14-9-25-18(20-14)21-17(24)15-10-26-19(3)7-6-16(23)22(15)19/h4-5,8-9,15H,6-7,10H2,1-3H3,(H,20,21,24)/t15-,19+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 387.53 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 7872576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).