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

C18H25FN4O3S2 — CID 60543093

IUPAC1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea
SMILESCCN(CCCNC(=O)Nc1ncc(Cc2ccc(C)c(F)c2)s1)S(C)(=O)=O
InChIInChI=1S/C18H25FN4O3S2/c1-4-23(28(3,25)26)9-5-8-20-17(24)22-18-21-12-15(27-18)10-14-7-6-13(2)16(19)11-14/h6-7,11-12H,4-5,8-10H2,1-3H3,(H2,20,21,22,24)
InChIKeyBCPIKFJNXVUJRQ-UHFFFAOYSA-N
MW428.56 g/mol
LogP2.97
Rot. Bonds9

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

1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea (PubChem CID 60543093) has the molecular formula C18H25FN4O3S2 and a molecular weight of 428.56 g/mol. Its IUPAC name is 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea
PubChem CID60543093
Molecular FormulaC18H25FN4O3S2
Molecular Weight428.56 g/mol
Exact Mass428.14
IUPAC Name1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea
SMILESCCN(CCCNC(=O)Nc1ncc(Cc2ccc(C)c(F)c2)s1)S(C)(=O)=O
InChIInChI=1S/C18H25FN4O3S2/c1-4-23(28(3,25)26)9-5-8-20-17(24)22-18-21-12-15(27-18)10-14-7-6-13(2)16(19)11-14/h6-7,11-12H,4-5,8-10H2,1-3H3,(H2,20,21,22,24)
InChIKeyBCPIKFJNXVUJRQ-UHFFFAOYSA-N
XLogP2.97
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea (CID 60543093) is 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea is CCN(CCCNC(=O)Nc1ncc(Cc2ccc(C)c(F)c2)s1)S(C)(=O)=O.
What is the InChIKey of 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea?
The InChIKey is BCPIKFJNXVUJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN4O3S2/c1-4-23(28(3,25)26)9-5-8-20-17(24)22-18-21-12-15(27-18)10-14-7-6-13(2)16(19)11-14/h6-7,11-12H,4-5,8-10H2,1-3H3,(H2,20,21,22,24).
What are the key properties of 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea?
1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea has a molecular weight of 428.56 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 60543093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).