1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(2-oxoazepan-1-yl)propyl]urea

C21H27FN4O2S — CID 112825226

IUPAC1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(2-oxoazepan-1-yl)propyl]urea
SMILESCc1ccc(Cc2cnc(NC(=O)NCCCN3CCCCCC3=O)s2)cc1F
InChIInChI=1S/C21H27FN4O2S/c1-15-7-8-16(13-18(15)22)12-17-14-24-21(29-17)25-20(28)23-9-5-11-26-10-4-2-3-6-19(26)27/h7-8,13-14H,2-6,9-12H2,1H3,(H2,23,24,25,28)
InChIKeyKJEWJHYPSZPYSM-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.10
Rot. Bonds7

About 1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(2-oxoazepan-1-yl)propyl]urea

1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(2-oxoazepan-1-yl)propyl]urea (PubChem CID 112825226) has the molecular formula C21H27FN4O2S and a molecular weight of 418.54 g/mol. Its IUPAC name is 1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(2-oxoazepan-1-yl)propyl]urea.

Molecular Properties

Compound Name1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(2-oxoazepan-1-yl)propyl]urea
PubChem CID112825226
Molecular FormulaC21H27FN4O2S
Molecular Weight418.54 g/mol
Exact Mass418.18
IUPAC Name1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(2-oxoazepan-1-yl)propyl]urea
SMILESCc1ccc(Cc2cnc(NC(=O)NCCCN3CCCCCC3=O)s2)cc1F
InChIInChI=1S/C21H27FN4O2S/c1-15-7-8-16(13-18(15)22)12-17-14-24-21(29-17)25-20(28)23-9-5-11-26-10-4-2-3-6-19(26)27/h7-8,13-14H,2-6,9-12H2,1H3,(H2,23,24,25,28)
InChIKeyKJEWJHYPSZPYSM-UHFFFAOYSA-N
XLogP4.10
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid
CID 122074678
1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(3-propan-2-yloxypropyl)urea
CID 112825228
3-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122074677
1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[(4-methoxyoxan-4-yl)methyl]urea
CID 99819299
N-(3-ethynylphenyl)-2-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]acetamide
CID 78892937
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-pyrrolidin-1-ylpiperidine-1-carboxamide
CID 119032325
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111348404
1-(benzenesulfonyl)-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 55611297
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-(propan-2-ylcarbamoylamino)benzamide
CID 55851947
2-(2-oxopiperidin-1-yl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide
CID 78869515
4-(cyclopropylcarbamoylamino)-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]benzamide
CID 55853362
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 55611132

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(2-oxoazepan-1-yl)propyl]urea?
The IUPAC name of 1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(2-oxoazepan-1-yl)propyl]urea (CID 112825226) is 1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(2-oxoazepan-1-yl)propyl]urea.
What is the SMILES notation for 1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(2-oxoazepan-1-yl)propyl]urea?
The canonical SMILES for 1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(2-oxoazepan-1-yl)propyl]urea is Cc1ccc(Cc2cnc(NC(=O)NCCCN3CCCCCC3=O)s2)cc1F.
What is the InChIKey of 1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(2-oxoazepan-1-yl)propyl]urea?
The InChIKey is KJEWJHYPSZPYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O2S/c1-15-7-8-16(13-18(15)22)12-17-14-24-21(29-17)25-20(28)23-9-5-11-26-10-4-2-3-6-19(26)27/h7-8,13-14H,2-6,9-12H2,1H3,(H2,23,24,25,28).
What are the key properties of 1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(2-oxoazepan-1-yl)propyl]urea?
1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(2-oxoazepan-1-yl)propyl]urea has a molecular weight of 418.54 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(2-oxoazepan-1-yl)propyl]urea is sourced from PubChem (CID 112825226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).