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

C23H27FN4O3S2 — CID 121364868

IUPAC1-[[2-tert-butyl-4-(3-fluorophenyl)-1,3-thiazol-5-yl]methyl]-3-[4-(methanesulfonamidomethyl)phenyl]urea
SMILESCC(C)(C)c1nc(-c2cccc(F)c2)c(CNC(=O)Nc2ccc(CNS(C)(=O)=O)cc2)s1
InChIInChI=1S/C23H27FN4O3S2/c1-23(2,3)21-28-20(16-6-5-7-17(24)12-16)19(32-21)14-25-22(29)27-18-10-8-15(9-11-18)13-26-33(4,30)31/h5-12,26H,13-14H2,1-4H3,(H2,25,27,29)
InChIKeyKAAKAIXMIWSUSH-UHFFFAOYSA-N
MW490.63 g/mol
LogP4.62
Rot. Bonds7

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

1-[[2-tert-butyl-4-(3-fluorophenyl)-1,3-thiazol-5-yl]methyl]-3-[4-(methanesulfonamidomethyl)phenyl]urea (PubChem CID 121364868) has the molecular formula C23H27FN4O3S2 and a molecular weight of 490.63 g/mol. Its IUPAC name is 1-[[2-tert-butyl-4-(3-fluorophenyl)-1,3-thiazol-5-yl]methyl]-3-[4-(methanesulfonamidomethyl)phenyl]urea.

Molecular Properties

Compound Name1-[[2-tert-butyl-4-(3-fluorophenyl)-1,3-thiazol-5-yl]methyl]-3-[4-(methanesulfonamidomethyl)phenyl]urea
PubChem CID121364868
Molecular FormulaC23H27FN4O3S2
Molecular Weight490.63 g/mol
Exact Mass490.15
IUPAC Name1-[[2-tert-butyl-4-(3-fluorophenyl)-1,3-thiazol-5-yl]methyl]-3-[4-(methanesulfonamidomethyl)phenyl]urea
SMILESCC(C)(C)c1nc(-c2cccc(F)c2)c(CNC(=O)Nc2ccc(CNS(C)(=O)=O)cc2)s1
InChIInChI=1S/C23H27FN4O3S2/c1-23(2,3)21-28-20(16-6-5-7-17(24)12-16)19(32-21)14-25-22(29)27-18-10-8-15(9-11-18)13-26-33(4,30)31/h5-12,26H,13-14H2,1-4H3,(H2,25,27,29)
InChIKeyKAAKAIXMIWSUSH-UHFFFAOYSA-N
XLogP4.62
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 54.62
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-fluorophenyl)-1,3-thiazol-5-yl]methyl]-3-[4-(methanesulfonamidomethyl)phenyl]urea?
The IUPAC name of 1-[[2-tert-butyl-4-(3-fluorophenyl)-1,3-thiazol-5-yl]methyl]-3-[4-(methanesulfonamidomethyl)phenyl]urea (CID 121364868) is 1-[[2-tert-butyl-4-(3-fluorophenyl)-1,3-thiazol-5-yl]methyl]-3-[4-(methanesulfonamidomethyl)phenyl]urea.
What is the SMILES notation for 1-[[2-tert-butyl-4-(3-fluorophenyl)-1,3-thiazol-5-yl]methyl]-3-[4-(methanesulfonamidomethyl)phenyl]urea?
The canonical SMILES for 1-[[2-tert-butyl-4-(3-fluorophenyl)-1,3-thiazol-5-yl]methyl]-3-[4-(methanesulfonamidomethyl)phenyl]urea is CC(C)(C)c1nc(-c2cccc(F)c2)c(CNC(=O)Nc2ccc(CNS(C)(=O)=O)cc2)s1.
What is the InChIKey of 1-[[2-tert-butyl-4-(3-fluorophenyl)-1,3-thiazol-5-yl]methyl]-3-[4-(methanesulfonamidomethyl)phenyl]urea?
The InChIKey is KAAKAIXMIWSUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O3S2/c1-23(2,3)21-28-20(16-6-5-7-17(24)12-16)19(32-21)14-25-22(29)27-18-10-8-15(9-11-18)13-26-33(4,30)31/h5-12,26H,13-14H2,1-4H3,(H2,25,27,29).
What are the key properties of 1-[[2-tert-butyl-4-(3-fluorophenyl)-1,3-thiazol-5-yl]methyl]-3-[4-(methanesulfonamidomethyl)phenyl]urea?
1-[[2-tert-butyl-4-(3-fluorophenyl)-1,3-thiazol-5-yl]methyl]-3-[4-(methanesulfonamidomethyl)phenyl]urea has a molecular weight of 490.63 g/mol, XLogP of 4.62, 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-fluorophenyl)-1,3-thiazol-5-yl]methyl]-3-[4-(methanesulfonamidomethyl)phenyl]urea is sourced from PubChem (CID 121364868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).