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

C20H25BrN2O2S — CID 25499489

IUPAC(3R,7aR)-7a-(4-bromophenyl)-N-cycloheptyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESO=C(NC1CCCCCC1)[C@@H]1CS[C@@]2(c3ccc(Br)cc3)CCC(=O)N12
InChIInChI=1S/C20H25BrN2O2S/c21-15-9-7-14(8-10-15)20-12-11-18(24)23(20)17(13-26-20)19(25)22-16-5-3-1-2-4-6-16/h7-10,16-17H,1-6,11-13H2,(H,22,25)/t17-,20+/m0/s1
InChIKeyVZLFLCYDIVDINN-FXAWDEMLSA-N
MW437.40 g/mol
LogP4.18
Rot. Bonds3

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

(3R,7aR)-7a-(4-bromophenyl)-N-cycloheptyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 25499489) has the molecular formula C20H25BrN2O2S and a molecular weight of 437.40 g/mol. Its IUPAC name is (3R,7aR)-7a-(4-bromophenyl)-N-cycloheptyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound Name(3R,7aR)-7a-(4-bromophenyl)-N-cycloheptyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID25499489
Molecular FormulaC20H25BrN2O2S
Molecular Weight437.40 g/mol
Exact Mass436.08
IUPAC Name(3R,7aR)-7a-(4-bromophenyl)-N-cycloheptyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESO=C(NC1CCCCCC1)[C@@H]1CS[C@@]2(c3ccc(Br)cc3)CCC(=O)N12
InChIInChI=1S/C20H25BrN2O2S/c21-15-9-7-14(8-10-15)20-12-11-18(24)23(20)17(13-26-20)19(25)22-16-5-3-1-2-4-6-16/h7-10,16-17H,1-6,11-13H2,(H,22,25)/t17-,20+/m0/s1
InChIKeyVZLFLCYDIVDINN-FXAWDEMLSA-N
XLogP4.18
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.40
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,7aR)-7a-(4-bromophenyl)-N-cycloheptyl-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

(3S,7aS)-N-cyclopropyl-7a-(4-methylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 7987237
methyl (3S,7aS)-7a-(4-bromophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 40844692
N-cyclohexyl-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 42892801
(3S,7aS)-N-cyclopentyl-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 95249508
(3R,7aS)-7a-(4-methylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
CID 2088761
(3R,7aR)-N-(3,5-dimethylphenyl)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 9097133
(3S,7aR)-N-(2-methylphenyl)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 8714045
(3S,7aR)-N-(2,3-dihydro-1H-inden-5-yl)-7a-(4-methylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 8016895
(3S,7aS)-5-oxo-7a-phenyl-N-(4-piperidin-1-ylphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 9077500
N-[(5-bromo-2-methoxyphenyl)methyl]-7a-(4-bromophenyl)-N-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 4850070
(3S,7aS)-N-(4-ethoxyphenyl)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 8745721
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (3R,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7978828

Frequently Asked Questions

What is the IUPAC name of (3R,7aR)-7a-(4-bromophenyl)-N-cycloheptyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of (3R,7aR)-7a-(4-bromophenyl)-N-cycloheptyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 25499489) is (3R,7aR)-7a-(4-bromophenyl)-N-cycloheptyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for (3R,7aR)-7a-(4-bromophenyl)-N-cycloheptyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for (3R,7aR)-7a-(4-bromophenyl)-N-cycloheptyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is O=C(NC1CCCCCC1)[C@@H]1CS[C@@]2(c3ccc(Br)cc3)CCC(=O)N12.
What is the InChIKey of (3R,7aR)-7a-(4-bromophenyl)-N-cycloheptyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is VZLFLCYDIVDINN-FXAWDEMLSA-N. The full InChI is InChI=1S/C20H25BrN2O2S/c21-15-9-7-14(8-10-15)20-12-11-18(24)23(20)17(13-26-20)19(25)22-16-5-3-1-2-4-6-16/h7-10,16-17H,1-6,11-13H2,(H,22,25)/t17-,20+/m0/s1.
What are the key properties of (3R,7aR)-7a-(4-bromophenyl)-N-cycloheptyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
(3R,7aR)-7a-(4-bromophenyl)-N-cycloheptyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 437.40 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aR)-7a-(4-bromophenyl)-N-cycloheptyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 25499489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).