3-(azepane-1-carbonyl)-7a-(4-fluorophenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one

C19H23FN2O2S — CID 2998559

IUPAC3-(azepane-1-carbonyl)-7a-(4-fluorophenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
SMILESO=C(C1CSC2(c3ccc(F)cc3)CCC(=O)N12)N1CCCCCC1
InChIInChI=1S/C19H23FN2O2S/c20-15-7-5-14(6-8-15)19-10-9-17(23)22(19)16(13-25-19)18(24)21-11-3-1-2-4-12-21/h5-8,16H,1-4,9-13H2
InChIKeyOAMPTHUGDBMHER-UHFFFAOYSA-N
MW362.47 g/mol
LogP3.12
Rot. Bonds2

About 3-(azepane-1-carbonyl)-7a-(4-fluorophenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one

3-(azepane-1-carbonyl)-7a-(4-fluorophenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one (PubChem CID 2998559) has the molecular formula C19H23FN2O2S and a molecular weight of 362.47 g/mol. Its IUPAC name is 3-(azepane-1-carbonyl)-7a-(4-fluorophenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one.

Molecular Properties

Compound Name3-(azepane-1-carbonyl)-7a-(4-fluorophenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
PubChem CID2998559
Molecular FormulaC19H23FN2O2S
Molecular Weight362.47 g/mol
Exact Mass362.15
IUPAC Name3-(azepane-1-carbonyl)-7a-(4-fluorophenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
SMILESO=C(C1CSC2(c3ccc(F)cc3)CCC(=O)N12)N1CCCCCC1
InChIInChI=1S/C19H23FN2O2S/c20-15-7-5-14(6-8-15)19-10-9-17(23)22(19)16(13-25-19)18(24)21-11-3-1-2-4-12-21/h5-8,16H,1-4,9-13H2
InChIKeyOAMPTHUGDBMHER-UHFFFAOYSA-N
XLogP3.12
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7a-(4-Fluorophenyl)-5-oxo-hexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
CID 3681998
4-phenyl-1-[(4R)-4-(1,3-thiazolidine-3-carbonyl)-1,3-thiazolidin-3-yl]butan-1-one
CID 14648423
4-Phenyl-1-[(R)-4-(pyrrolidine-1-carbonyl)-thiazolidin-3-yl]-butan-1-one
CID 14672252
N-[(4-tert-butylphenyl)methyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 25163619
7a-methyl-N-[(4-methylphenyl)methyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 4788960
N-[2-(4-fluorophenyl)ethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 24687173
7a-methyl-5-oxo-N-(2-phenylethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 24819834
N-[(2-Fluorophenyl)methyl]-7a-methyl-5-oxohexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 24980557
5-Oxo-7a-phenyl-hexahydropyrrolo(2,1-b)(1,3)thiazole-3-carboxylic acid
CID 3812047
1-[(4-Fluorophenyl)methyl]-3-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
CID 86771723
N-benzyl-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 42906111
(3,4-Difluorophenyl)(3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl)methanone
CID 71801786

Frequently Asked Questions

What is the IUPAC name of 3-(azepane-1-carbonyl)-7a-(4-fluorophenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one?
The IUPAC name of 3-(azepane-1-carbonyl)-7a-(4-fluorophenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one (CID 2998559) is 3-(azepane-1-carbonyl)-7a-(4-fluorophenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one.
What is the SMILES notation for 3-(azepane-1-carbonyl)-7a-(4-fluorophenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one?
The canonical SMILES for 3-(azepane-1-carbonyl)-7a-(4-fluorophenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one is O=C(C1CSC2(c3ccc(F)cc3)CCC(=O)N12)N1CCCCCC1.
What is the InChIKey of 3-(azepane-1-carbonyl)-7a-(4-fluorophenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one?
The InChIKey is OAMPTHUGDBMHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O2S/c20-15-7-5-14(6-8-15)19-10-9-17(23)22(19)16(13-25-19)18(24)21-11-3-1-2-4-12-21/h5-8,16H,1-4,9-13H2.
What are the key properties of 3-(azepane-1-carbonyl)-7a-(4-fluorophenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one?
3-(azepane-1-carbonyl)-7a-(4-fluorophenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one has a molecular weight of 362.47 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepane-1-carbonyl)-7a-(4-fluorophenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one is sourced from PubChem (CID 2998559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).