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

C18H24N2O4S — CID 25163108

IUPACN-[(3,4-dimethoxyphenyl)methyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCOc1ccc(CN(C)C(=O)C2CSC3(C)CCC(=O)N23)cc1OC
InChIInChI=1S/C18H24N2O4S/c1-18-8-7-16(21)20(18)13(11-25-18)17(22)19(2)10-12-5-6-14(23-3)15(9-12)24-4/h5-6,9,13H,7-8,10-11H2,1-4H3
InChIKeyPKKJIRYNYZJEBJ-UHFFFAOYSA-N
MW364.47 g/mol
LogP2.12
Rot. Bonds5

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

N-[(3,4-dimethoxyphenyl)methyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 25163108) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID25163108
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCOc1ccc(CN(C)C(=O)C2CSC3(C)CCC(=O)N23)cc1OC
InChIInChI=1S/C18H24N2O4S/c1-18-8-7-16(21)20(18)13(11-25-18)17(22)19(2)10-12-5-6-14(23-3)15(9-12)24-4/h5-6,9,13H,7-8,10-11H2,1-4H3
InChIKeyPKKJIRYNYZJEBJ-UHFFFAOYSA-N
XLogP2.12
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dimethoxyphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 42998603
N,7a-dimethyl-N-[(2-methylphenyl)methyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 51158165
(3S,7aS)-N-(furan-2-ylmethyl)-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 93235476
(3R,7aR)-N-(furan-2-ylmethyl)-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 93235473
N-[(2-chlorophenyl)methyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 47004474
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
(3-fluoro-4-methoxyphenyl)methyl (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822793
N,7a-dimethyl-5-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 64510271
(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
N-[2-(2-fluorophenoxy)ethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 51241659
(3R,7aS)-N-(1H-benzimidazol-2-ylmethyl)-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 95232465
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 8542036

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 25163108) is N-[(3,4-dimethoxyphenyl)methyl]-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-[(3,4-dimethoxyphenyl)methyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is COc1ccc(CN(C)C(=O)C2CSC3(C)CCC(=O)N23)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is PKKJIRYNYZJEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4S/c1-18-8-7-16(21)20(18)13(11-25-18)17(22)19(2)10-12-5-6-14(23-3)15(9-12)24-4/h5-6,9,13H,7-8,10-11H2,1-4H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
N-[(3,4-dimethoxyphenyl)methyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 364.47 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 25163108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).