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

C23H29F2N3OS — CID 145101868

IUPAC1-[1-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]imidazolidin-2-one
SMILESCC(c1cc(F)c(CN2SC(C3=CCCC=C3)CC[C@@H]2C)cc1F)N1CCNC1=O
InChIInChI=1S/C23H29F2N3OS/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/h4,6-7,12-13,15-16,22H,3,5,8-11,14H2,1-2H3,(H,26,29)/t15-,16?,22?/m0/s1
InChIKeyXGZHKRAEHIRYPQ-KKWNJKKUSA-N
MW433.57 g/mol
LogP5.33
Rot. Bonds5

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

1-[1-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]imidazolidin-2-one (PubChem CID 145101868) has the molecular formula C23H29F2N3OS and a molecular weight of 433.57 g/mol. Its IUPAC name is 1-[1-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[1-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]imidazolidin-2-one
PubChem CID145101868
Molecular FormulaC23H29F2N3OS
Molecular Weight433.57 g/mol
Exact Mass433.20
IUPAC Name1-[1-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]imidazolidin-2-one
SMILESCC(c1cc(F)c(CN2SC(C3=CCCC=C3)CC[C@@H]2C)cc1F)N1CCNC1=O
InChIInChI=1S/C23H29F2N3OS/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/h4,6-7,12-13,15-16,22H,3,5,8-11,14H2,1-2H3,(H,26,29)/t15-,16?,22?/m0/s1
InChIKeyXGZHKRAEHIRYPQ-KKWNJKKUSA-N
XLogP5.33
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.57
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

4-benzhydryl-N-butylpiperazine-1-carboxamide
CID 2809754
(2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-N-(piperidin-4-yl)-2,5-dihydro-1H-pyrrole-1-carboxamide
CID 11675645
3-(1-(3-Fluorobenzyl)-piperidin-4-yl)-5,5-di-(4-fluorophenyl)-imidazolidin-2-one
CID 16125682
[2-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-1-yl]-[(2S)-2-(4-fluoro-2-methylphenyl)piperazin-1-yl]methanone
CID 20599010
3-(1-Benzyl-piperidin-4-yl)-5,5-di-(4-fluorophenyl)-imidazolidin-2-one
CID 16125372
4-(diphenylmethyl)-N-propylpiperazine-1-carboxamide
CID 24820040
N-{[(3S,4R)-1-(2,4-difluorobenzyl)-3-(dimethylamino)hexahydro-4-pyridinyl]methyl}-N'-methylurea
CID 91920983
Ompi
CID 135446
2-Imidazolinone, 1-(3-(dimethylamino)propyl)-5-p-tolyl-
CID 60535
(4S)-4-phenyl-1-(2-sulfanylethyl)imidazolidin-2-one
CID 76971755
(4S)-1-(2-methylsulfanylethyl)-4-phenylimidazolidin-2-one
CID 155543700
1-(Tert-butyl)-3-(2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl)urea
CID 18578169

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]imidazolidin-2-one?
The IUPAC name of 1-[1-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]imidazolidin-2-one (CID 145101868) is 1-[1-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]imidazolidin-2-one.
What is the SMILES notation for 1-[1-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]imidazolidin-2-one?
The canonical SMILES for 1-[1-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]imidazolidin-2-one is CC(c1cc(F)c(CN2SC(C3=CCCC=C3)CC[C@@H]2C)cc1F)N1CCNC1=O.
What is the InChIKey of 1-[1-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]imidazolidin-2-one?
The InChIKey is XGZHKRAEHIRYPQ-KKWNJKKUSA-N. The full InChI is InChI=1S/C23H29F2N3OS/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/h4,6-7,12-13,15-16,22H,3,5,8-11,14H2,1-2H3,(H,26,29)/t15-,16?,22?/m0/s1.
What are the key properties of 1-[1-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]imidazolidin-2-one?
1-[1-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]imidazolidin-2-one has a molecular weight of 433.57 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]imidazolidin-2-one is sourced from PubChem (CID 145101868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).