3-[1-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]-1H-imidazol-2-one

C23H27F2N3OS — CID 145101839

IUPAC3-[1-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]-1H-imidazol-2-one
SMILESCC(c1cc(F)c(CN2SC(C3=CCCC=C3)CC[C@@H]2C)cc1F)n1cc[nH]c1=O
InChIInChI=1S/C23H27F2N3OS/c1-15-8-9-22(17-6-4-3-5-7-17)30-28(15)14-18-12-21(25)19(13-20(18)24)16(2)27-11-10-26-23(27)29/h4,6-7,10-13,15-16,22H,3,5,8-9,14H2,1-2H3,(H,26,29)/t15-,16?,22?/m0/s1
InChIKeyJYIPKYFYEOEHIU-KKWNJKKUSA-N
MW431.55 g/mol
LogP5.34
Rot. Bonds5

About 3-[1-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]-1H-imidazol-2-one

3-[1-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]-1H-imidazol-2-one (PubChem CID 145101839) has the molecular formula C23H27F2N3OS and a molecular weight of 431.55 g/mol. Its IUPAC name is 3-[1-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]-1H-imidazol-2-one.

Molecular Properties

Compound Name3-[1-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]-1H-imidazol-2-one
PubChem CID145101839
Molecular FormulaC23H27F2N3OS
Molecular Weight431.55 g/mol
Exact Mass431.18
IUPAC Name3-[1-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]-1H-imidazol-2-one
SMILESCC(c1cc(F)c(CN2SC(C3=CCCC=C3)CC[C@@H]2C)cc1F)n1cc[nH]c1=O
InChIInChI=1S/C23H27F2N3OS/c1-15-8-9-22(17-6-4-3-5-7-17)30-28(15)14-18-12-21(25)19(13-20(18)24)16(2)27-11-10-26-23(27)29/h4,6-7,10-13,15-16,22H,3,5,8-9,14H2,1-2H3,(H,26,29)/t15-,16?,22?/m0/s1
InChIKeyJYIPKYFYEOEHIU-KKWNJKKUSA-N
XLogP5.34
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.55
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[1-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]-1H-imidazol-2-one 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

(2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-N-(piperidin-4-yl)-2,5-dihydro-1H-pyrrole-1-carboxamide
CID 11675645
N-(4-fluorobenzyl)-2-(4-methylphenyl)-1-pyrrolidinecarboxamide
CID 45924438
1-[1-(2,2-Difluoroethyl)piperidin-4-yl]-3-[(4-methylphenyl)methyl]urea
CID 48954726
3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-1H-imidazol-2-one
CID 134794343
3-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1H-imidazol-2-one
CID 134795346
3-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1H-imidazol-2-one
CID 134795529
3-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-1H-imidazol-2-one
CID 134792170
5-(4-fluorophenyl)-3-piperidin-4-yl-1H-imidazol-2-one
CID 18321372
N-[(4-Fluorophenyl)methyl]-N-[(4-fluorophenyl)[1-[(methylamino)carbonyl]-4-piperidinyl]methyl]-N'-methylurea
CID 19771997
4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]-N-methylpiperidine-1-carboxamide
CID 19772004
4-[(4-fluorophenyl)-(2-phenylethylamino)methyl]-N-methylpiperidine-1-carboxamide
CID 19772062
4-(propan-2-ylsulfonylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxamide
CID 20628993

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]-1H-imidazol-2-one?
The IUPAC name of 3-[1-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]-1H-imidazol-2-one (CID 145101839) is 3-[1-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]-1H-imidazol-2-one.
What is the SMILES notation for 3-[1-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]-1H-imidazol-2-one?
The canonical SMILES for 3-[1-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]-1H-imidazol-2-one is CC(c1cc(F)c(CN2SC(C3=CCCC=C3)CC[C@@H]2C)cc1F)n1cc[nH]c1=O.
What is the InChIKey of 3-[1-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]-1H-imidazol-2-one?
The InChIKey is JYIPKYFYEOEHIU-KKWNJKKUSA-N. The full InChI is InChI=1S/C23H27F2N3OS/c1-15-8-9-22(17-6-4-3-5-7-17)30-28(15)14-18-12-21(25)19(13-20(18)24)16(2)27-11-10-26-23(27)29/h4,6-7,10-13,15-16,22H,3,5,8-9,14H2,1-2H3,(H,26,29)/t15-,16?,22?/m0/s1.
What are the key properties of 3-[1-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]-1H-imidazol-2-one?
3-[1-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]-1H-imidazol-2-one has a molecular weight of 431.55 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]-1H-imidazol-2-one is sourced from PubChem (CID 145101839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).