1-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-(oxepan-4-yl)urea

C18H22FN3O2S — CID 128628590

IUPAC1-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-(oxepan-4-yl)urea
SMILESCc1nc(NC(=O)NC2CCCOCC2)sc1Cc1ccc(F)cc1
InChIInChI=1S/C18H22FN3O2S/c1-12-16(11-13-4-6-14(19)7-5-13)25-18(20-12)22-17(23)21-15-3-2-9-24-10-8-15/h4-7,15H,2-3,8-11H2,1H3,(H2,20,21,22,23)
InChIKeyAROMHSLGGALXJL-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.87
Rot. Bonds4

About 1-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-(oxepan-4-yl)urea

1-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-(oxepan-4-yl)urea (PubChem CID 128628590) has the molecular formula C18H22FN3O2S and a molecular weight of 363.46 g/mol. Its IUPAC name is 1-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-(oxepan-4-yl)urea.

Molecular Properties

Compound Name1-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-(oxepan-4-yl)urea
PubChem CID128628590
Molecular FormulaC18H22FN3O2S
Molecular Weight363.46 g/mol
Exact Mass363.14
IUPAC Name1-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-(oxepan-4-yl)urea
SMILESCc1nc(NC(=O)NC2CCCOCC2)sc1Cc1ccc(F)cc1
InChIInChI=1S/C18H22FN3O2S/c1-12-16(11-13-4-6-14(19)7-5-13)25-18(20-12)22-17(23)21-15-3-2-9-24-10-8-15/h4-7,15H,2-3,8-11H2,1H3,(H2,20,21,22,23)
InChIKeyAROMHSLGGALXJL-UHFFFAOYSA-N
XLogP3.87
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-N-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-oxoimidazolidine-4-carboxamide
CID 97067107
(2S,5R)-5-(aminomethyl)-N-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]oxolane-2-carboxamide
CID 120788684
4-(aminomethyl)-N-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]oxane-4-carboxamide;hydrochloride
CID 120926106
N-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]oxolane-3-carboxamide
CID 86849733
N-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43836859
N-ethyl-N'-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]butanediamide
CID 56786830
5-[(4-fluorophenyl)methyl]-N,4-dimethyl-1,3-thiazol-2-amine
CID 82054554
N-[5-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-fluorobenzamide
CID 43836519
N-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-methylsulfonylpropanamide
CID 47062848
4-fluoro-N-[5-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazol-2-yl]benzamide
CID 43836518
1-[(4-methoxyoxan-4-yl)methyl]-3-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea
CID 126790172
N-[[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]methyl]oxolane-2-carboxamide
CID 110645386

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-(oxepan-4-yl)urea?
The IUPAC name of 1-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-(oxepan-4-yl)urea (CID 128628590) is 1-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-(oxepan-4-yl)urea.
What is the SMILES notation for 1-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-(oxepan-4-yl)urea?
The canonical SMILES for 1-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-(oxepan-4-yl)urea is Cc1nc(NC(=O)NC2CCCOCC2)sc1Cc1ccc(F)cc1.
What is the InChIKey of 1-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-(oxepan-4-yl)urea?
The InChIKey is AROMHSLGGALXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O2S/c1-12-16(11-13-4-6-14(19)7-5-13)25-18(20-12)22-17(23)21-15-3-2-9-24-10-8-15/h4-7,15H,2-3,8-11H2,1H3,(H2,20,21,22,23).
What are the key properties of 1-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-(oxepan-4-yl)urea?
1-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-(oxepan-4-yl)urea has a molecular weight of 363.46 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-(oxepan-4-yl)urea is sourced from PubChem (CID 128628590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).