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

C20H27FN2O2S — CID 55362496

IUPACN-[(4-fluorophenyl)methyl]-7a-methyl-5-oxo-N-pentyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCCCCCN(Cc1ccc(F)cc1)C(=O)C1CSC2(C)CCC(=O)N12
InChIInChI=1S/C20H27FN2O2S/c1-3-4-5-12-22(13-15-6-8-16(21)9-7-15)19(25)17-14-26-20(2)11-10-18(24)23(17)20/h6-9,17H,3-5,10-14H2,1-2H3
InChIKeyVAVJGIKJYWSXSH-UHFFFAOYSA-N
MW378.51 g/mol
LogP3.80
Rot. Bonds7

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

N-[(4-fluorophenyl)methyl]-7a-methyl-5-oxo-N-pentyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 55362496) has the molecular formula C20H27FN2O2S and a molecular weight of 378.51 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-7a-methyl-5-oxo-N-pentyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-7a-methyl-5-oxo-N-pentyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID55362496
Molecular FormulaC20H27FN2O2S
Molecular Weight378.51 g/mol
Exact Mass378.18
IUPAC NameN-[(4-fluorophenyl)methyl]-7a-methyl-5-oxo-N-pentyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCCCCCN(Cc1ccc(F)cc1)C(=O)C1CSC2(C)CCC(=O)N12
InChIInChI=1S/C20H27FN2O2S/c1-3-4-5-12-22(13-15-6-8-16(21)9-7-15)19(25)17-14-26-20(2)11-10-18(24)23(17)20/h6-9,17H,3-5,10-14H2,1-2H3
InChIKeyVAVJGIKJYWSXSH-UHFFFAOYSA-N
XLogP3.80
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(4-fluorophenyl)methyl]-7a-methyl-5-oxo-N-pentyl-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-[(4-fluorophenyl)methyl]-7a-methyl-5-oxo-N-pentyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-7a-methyl-5-oxo-N-pentyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 55362496) is N-[(4-fluorophenyl)methyl]-7a-methyl-5-oxo-N-pentyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-7a-methyl-5-oxo-N-pentyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-7a-methyl-5-oxo-N-pentyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is CCCCCN(Cc1ccc(F)cc1)C(=O)C1CSC2(C)CCC(=O)N12.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-7a-methyl-5-oxo-N-pentyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is VAVJGIKJYWSXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O2S/c1-3-4-5-12-22(13-15-6-8-16(21)9-7-15)19(25)17-14-26-20(2)11-10-18(24)23(17)20/h6-9,17H,3-5,10-14H2,1-2H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-7a-methyl-5-oxo-N-pentyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
N-[(4-fluorophenyl)methyl]-7a-methyl-5-oxo-N-pentyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 378.51 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-7a-methyl-5-oxo-N-pentyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 55362496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).