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

C21H21FN2O3S — CID 42955007

IUPACN-[3-[(4-fluorophenyl)methoxy]phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCC12CCC(=O)N1C(C(=O)Nc1cccc(OCc3ccc(F)cc3)c1)CS2
InChIInChI=1S/C21H21FN2O3S/c1-21-10-9-19(25)24(21)18(13-28-21)20(26)23-16-3-2-4-17(11-16)27-12-14-5-7-15(22)8-6-14/h2-8,11,18H,9-10,12-13H2,1H3,(H,23,26)
InChIKeyXLHVPMBIIIHPGQ-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.80
Rot. Bonds5

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

N-[3-[(4-fluorophenyl)methoxy]phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 42955007) has the molecular formula C21H21FN2O3S and a molecular weight of 400.48 g/mol. Its IUPAC name is N-[3-[(4-fluorophenyl)methoxy]phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[(4-fluorophenyl)methoxy]phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID42955007
Molecular FormulaC21H21FN2O3S
Molecular Weight400.48 g/mol
Exact Mass400.13
IUPAC NameN-[3-[(4-fluorophenyl)methoxy]phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCC12CCC(=O)N1C(C(=O)Nc1cccc(OCc3ccc(F)cc3)c1)CS2
InChIInChI=1S/C21H21FN2O3S/c1-21-10-9-19(25)24(21)18(13-28-21)20(26)23-16-3-2-4-17(11-16)27-12-14-5-7-15(22)8-6-14/h2-8,11,18H,9-10,12-13H2,1H3,(H,23,26)
InChIKeyXLHVPMBIIIHPGQ-UHFFFAOYSA-N
XLogP3.80
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[3-[(4-fluorophenyl)methoxy]phenyl]-7a-methyl-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

(3R,7aR)-N-(3-fluorophenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 40986865
(3R,7aS)-N-(3-acetylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 9095695
(4-fluorophenyl)methyl 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 78763649
(3R,7aR)-N-(3,5-dimethylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 9097116
(3R,7aS)-N-(4-carbamoylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 8884778
7a-methyl-5-oxo-N-(4-phenylphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 51155666
N-(3-chloro-4-methoxyphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 42888266
[2-(3-acetamidoanilino)-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822406
7a-methyl-5-oxo-N-[(2-phenylmethoxy-4-pyridinyl)methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 47035862
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 43010061
(3R,7aS)-7a-methyl-N-[4-[(S)-methylsulfinyl]phenyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 95982055
(3S,7aS)-N-(2,3-dimethylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 8714196

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-fluorophenyl)methoxy]phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of N-[3-[(4-fluorophenyl)methoxy]phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 42955007) is N-[3-[(4-fluorophenyl)methoxy]phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for N-[3-[(4-fluorophenyl)methoxy]phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for N-[3-[(4-fluorophenyl)methoxy]phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is CC12CCC(=O)N1C(C(=O)Nc1cccc(OCc3ccc(F)cc3)c1)CS2.
What is the InChIKey of N-[3-[(4-fluorophenyl)methoxy]phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is XLHVPMBIIIHPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O3S/c1-21-10-9-19(25)24(21)18(13-28-21)20(26)23-16-3-2-4-17(11-16)27-12-14-5-7-15(22)8-6-14/h2-8,11,18H,9-10,12-13H2,1H3,(H,23,26).
What are the key properties of N-[3-[(4-fluorophenyl)methoxy]phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
N-[3-[(4-fluorophenyl)methoxy]phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 400.48 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-fluorophenyl)methoxy]phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 42955007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).