3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-[2-(methanesulfonamido)ethyl]-1-methylurea

C16H21FN4O3S2 — CID 86947348

IUPAC3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-[2-(methanesulfonamido)ethyl]-1-methylurea
SMILESCc1ccc(Cc2cnc(NC(=O)N(C)CCNS(C)(=O)=O)s2)cc1F
InChIInChI=1S/C16H21FN4O3S2/c1-11-4-5-12(9-14(11)17)8-13-10-18-15(25-13)20-16(22)21(2)7-6-19-26(3,23)24/h4-5,9-10,19H,6-8H2,1-3H3,(H,18,20,22)
InChIKeyKHEWDMIKNPXUJJ-UHFFFAOYSA-N
MW400.50 g/mol
LogP2.19
Rot. Bonds7

About 3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-[2-(methanesulfonamido)ethyl]-1-methylurea

3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-[2-(methanesulfonamido)ethyl]-1-methylurea (PubChem CID 86947348) has the molecular formula C16H21FN4O3S2 and a molecular weight of 400.50 g/mol. Its IUPAC name is 3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-[2-(methanesulfonamido)ethyl]-1-methylurea.

Molecular Properties

Compound Name3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-[2-(methanesulfonamido)ethyl]-1-methylurea
PubChem CID86947348
Molecular FormulaC16H21FN4O3S2
Molecular Weight400.50 g/mol
Exact Mass400.10
IUPAC Name3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-[2-(methanesulfonamido)ethyl]-1-methylurea
SMILESCc1ccc(Cc2cnc(NC(=O)N(C)CCNS(C)(=O)=O)s2)cc1F
InChIInChI=1S/C16H21FN4O3S2/c1-11-4-5-12(9-14(11)17)8-13-10-18-15(25-13)20-16(22)21(2)7-6-19-26(3,23)24/h4-5,9-10,19H,6-8H2,1-3H3,(H,18,20,22)
InChIKeyKHEWDMIKNPXUJJ-UHFFFAOYSA-N
XLogP2.19
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-[2-(methanesulfonamido)ethyl]-1-methylurea?
The IUPAC name of 3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-[2-(methanesulfonamido)ethyl]-1-methylurea (CID 86947348) is 3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-[2-(methanesulfonamido)ethyl]-1-methylurea.
What is the SMILES notation for 3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-[2-(methanesulfonamido)ethyl]-1-methylurea?
The canonical SMILES for 3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-[2-(methanesulfonamido)ethyl]-1-methylurea is Cc1ccc(Cc2cnc(NC(=O)N(C)CCNS(C)(=O)=O)s2)cc1F.
What is the InChIKey of 3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-[2-(methanesulfonamido)ethyl]-1-methylurea?
The InChIKey is KHEWDMIKNPXUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4O3S2/c1-11-4-5-12(9-14(11)17)8-13-10-18-15(25-13)20-16(22)21(2)7-6-19-26(3,23)24/h4-5,9-10,19H,6-8H2,1-3H3,(H,18,20,22).
What are the key properties of 3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-[2-(methanesulfonamido)ethyl]-1-methylurea?
3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-[2-(methanesulfonamido)ethyl]-1-methylurea has a molecular weight of 400.50 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-[2-(methanesulfonamido)ethyl]-1-methylurea is sourced from PubChem (CID 86947348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).