1-[[2-tert-butyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]methyl]-3-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]urea

C24H29FN4O3S2 — CID 121364805

IUPAC1-[[2-tert-butyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]methyl]-3-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]urea
SMILESCc1cccc(-c2nc(C(C)(C)C)sc2CNC(=O)Nc2ccc(CNS(C)(=O)=O)c(F)c2)c1
InChIInChI=1S/C24H29FN4O3S2/c1-15-7-6-8-16(11-15)21-20(33-22(29-21)24(2,3)4)14-26-23(30)28-18-10-9-17(19(25)12-18)13-27-34(5,31)32/h6-12,27H,13-14H2,1-5H3,(H2,26,28,30)
InChIKeyHFRYZWTZVINCKM-UHFFFAOYSA-N
MW504.65 g/mol
LogP4.93
Rot. Bonds7

About 1-[[2-tert-butyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]methyl]-3-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]urea

1-[[2-tert-butyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]methyl]-3-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]urea (PubChem CID 121364805) has the molecular formula C24H29FN4O3S2 and a molecular weight of 504.65 g/mol. Its IUPAC name is 1-[[2-tert-butyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]methyl]-3-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]urea.

Molecular Properties

Compound Name1-[[2-tert-butyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]methyl]-3-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]urea
PubChem CID121364805
Molecular FormulaC24H29FN4O3S2
Molecular Weight504.65 g/mol
Exact Mass504.17
IUPAC Name1-[[2-tert-butyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]methyl]-3-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]urea
SMILESCc1cccc(-c2nc(C(C)(C)C)sc2CNC(=O)Nc2ccc(CNS(C)(=O)=O)c(F)c2)c1
InChIInChI=1S/C24H29FN4O3S2/c1-15-7-6-8-16(11-15)21-20(33-22(29-21)24(2,3)4)14-26-23(30)28-18-10-9-17(19(25)12-18)13-27-34(5,31)32/h6-12,27H,13-14H2,1-5H3,(H2,26,28,30)
InChIKeyHFRYZWTZVINCKM-UHFFFAOYSA-N
XLogP4.93
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.65
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-tert-butyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]methyl]-3-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]urea?
The IUPAC name of 1-[[2-tert-butyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]methyl]-3-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]urea (CID 121364805) is 1-[[2-tert-butyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]methyl]-3-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]urea.
What is the SMILES notation for 1-[[2-tert-butyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]methyl]-3-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]urea?
The canonical SMILES for 1-[[2-tert-butyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]methyl]-3-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]urea is Cc1cccc(-c2nc(C(C)(C)C)sc2CNC(=O)Nc2ccc(CNS(C)(=O)=O)c(F)c2)c1.
What is the InChIKey of 1-[[2-tert-butyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]methyl]-3-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]urea?
The InChIKey is HFRYZWTZVINCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O3S2/c1-15-7-6-8-16(11-15)21-20(33-22(29-21)24(2,3)4)14-26-23(30)28-18-10-9-17(19(25)12-18)13-27-34(5,31)32/h6-12,27H,13-14H2,1-5H3,(H2,26,28,30).
What are the key properties of 1-[[2-tert-butyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]methyl]-3-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]urea?
1-[[2-tert-butyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]methyl]-3-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]urea has a molecular weight of 504.65 g/mol, XLogP of 4.93, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-tert-butyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]methyl]-3-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]urea is sourced from PubChem (CID 121364805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).