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

C18H24FN3O2S — CID 112825228

IUPAC1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(3-propan-2-yloxypropyl)urea
SMILESCc1ccc(Cc2cnc(NC(=O)NCCCOC(C)C)s2)cc1F
InChIInChI=1S/C18H24FN3O2S/c1-12(2)24-8-4-7-20-17(23)22-18-21-11-15(25-18)9-14-6-5-13(3)16(19)10-14/h5-6,10-12H,4,7-9H2,1-3H3,(H2,20,21,22,23)
InChIKeyKOXLQXKWNDRXNY-UHFFFAOYSA-N
MW365.47 g/mol
LogP4.12
Rot. Bonds8

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

1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(3-propan-2-yloxypropyl)urea (PubChem CID 112825228) has the molecular formula C18H24FN3O2S and a molecular weight of 365.47 g/mol. Its IUPAC name is 1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(3-propan-2-yloxypropyl)urea.

Molecular Properties

Compound Name1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(3-propan-2-yloxypropyl)urea
PubChem CID112825228
Molecular FormulaC18H24FN3O2S
Molecular Weight365.47 g/mol
Exact Mass365.16
IUPAC Name1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(3-propan-2-yloxypropyl)urea
SMILESCc1ccc(Cc2cnc(NC(=O)NCCCOC(C)C)s2)cc1F
InChIInChI=1S/C18H24FN3O2S/c1-12(2)24-8-4-7-20-17(23)22-18-21-11-15(25-18)9-14-6-5-13(3)16(19)10-14/h5-6,10-12H,4,7-9H2,1-3H3,(H2,20,21,22,23)
InChIKeyKOXLQXKWNDRXNY-UHFFFAOYSA-N
XLogP4.12
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 54.12
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
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-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-(propan-2-ylcarbamoylamino)benzamide
CID 55851947
3-ethoxy-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-methoxybenzamide
CID 37149025
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide
CID 39173185
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]piperidine-4-carboxamide
CID 119286816
(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]propanamide
CID 97351303
3-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122074628
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]morpholine-4-carboxamide
CID 56812814
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-pyridin-4-ylpropanamide
CID 60509519

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(3-propan-2-yloxypropyl)urea?
The IUPAC name of 1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(3-propan-2-yloxypropyl)urea (CID 112825228) is 1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(3-propan-2-yloxypropyl)urea.
What is the SMILES notation for 1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(3-propan-2-yloxypropyl)urea?
The canonical SMILES for 1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(3-propan-2-yloxypropyl)urea is Cc1ccc(Cc2cnc(NC(=O)NCCCOC(C)C)s2)cc1F.
What is the InChIKey of 1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(3-propan-2-yloxypropyl)urea?
The InChIKey is KOXLQXKWNDRXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O2S/c1-12(2)24-8-4-7-20-17(23)22-18-21-11-15(25-18)9-14-6-5-13(3)16(19)10-14/h5-6,10-12H,4,7-9H2,1-3H3,(H2,20,21,22,23).
What are the key properties of 1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(3-propan-2-yloxypropyl)urea?
1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(3-propan-2-yloxypropyl)urea has a molecular weight of 365.47 g/mol, XLogP of 4.12, 8 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-propan-2-yloxypropyl)urea is sourced from PubChem (CID 112825228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).