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

C18H22BrN3O3S — CID 25163280

IUPACN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)CN(C)C(=O)C1CSC2(C)CCC(=O)N12
InChIInChI=1S/C18H22BrN3O3S/c1-11-8-12(19)4-5-13(11)20-15(23)9-21(3)17(25)14-10-26-18(2)7-6-16(24)22(14)18/h4-5,8,14H,6-7,9-10H2,1-3H3,(H,20,23)
InChIKeyVEPVWMPUJNXJST-UHFFFAOYSA-N
MW440.36 g/mol
LogP2.61
Rot. Bonds4

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

N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 25163280) has the molecular formula C18H22BrN3O3S and a molecular weight of 440.36 g/mol. Its IUPAC name is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID25163280
Molecular FormulaC18H22BrN3O3S
Molecular Weight440.36 g/mol
Exact Mass439.06
IUPAC NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)CN(C)C(=O)C1CSC2(C)CCC(=O)N12
InChIInChI=1S/C18H22BrN3O3S/c1-11-8-12(19)4-5-13(11)20-15(23)9-21(3)17(25)14-10-26-18(2)7-6-16(24)22(14)18/h4-5,8,14H,6-7,9-10H2,1-3H3,(H,20,23)
InChIKeyVEPVWMPUJNXJST-UHFFFAOYSA-N
XLogP2.61
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.36
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[2-(4-bromo-2-methylanilino)-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

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 25163280) is N-[2-(4-bromo-2-methylanilino)-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 N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)C1CSC2(C)CCC(=O)N12.
What is the InChIKey of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is VEPVWMPUJNXJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O3S/c1-11-8-12(19)4-5-13(11)20-15(23)9-21(3)17(25)14-10-26-18(2)7-6-16(24)22(14)18/h4-5,8,14H,6-7,9-10H2,1-3H3,(H,20,23).
What are the key properties of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
N-[2-(4-bromo-2-methylanilino)-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 440.36 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-2-methylanilino)-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 25163280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).