1-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea

C23H18F3N5OS — CID 10073378

IUPAC1-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1Nc1nc(-c2cccnc2)cs1
InChIInChI=1S/C23H18F3N5OS/c1-14-4-7-18(29-21(32)28-17-8-5-16(6-9-17)23(24,25)26)11-19(14)30-22-31-20(13-33-22)15-3-2-10-27-12-15/h2-13H,1H3,(H,30,31)(H2,28,29,32)
InChIKeySXDISTILPFYOAS-UHFFFAOYSA-N
MW469.49 g/mol
LogP6.92
Rot. Bonds5

About 1-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 10073378) has the molecular formula C23H18F3N5OS and a molecular weight of 469.49 g/mol. Its IUPAC name is 1-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID10073378
Molecular FormulaC23H18F3N5OS
Molecular Weight469.49 g/mol
Exact Mass469.12
IUPAC Name1-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1Nc1nc(-c2cccnc2)cs1
InChIInChI=1S/C23H18F3N5OS/c1-14-4-7-18(29-21(32)28-17-8-5-16(6-9-17)23(24,25)26)11-19(14)30-22-31-20(13-33-22)15-3-2-10-27-12-15/h2-13H,1H3,(H,30,31)(H2,28,29,32)
InChIKeySXDISTILPFYOAS-UHFFFAOYSA-N
XLogP6.92
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.49
LogP ≤ 56.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 10073378) is 1-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea is Cc1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1Nc1nc(-c2cccnc2)cs1.
What is the InChIKey of 1-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is SXDISTILPFYOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5OS/c1-14-4-7-18(29-21(32)28-17-8-5-16(6-9-17)23(24,25)26)11-19(14)30-22-31-20(13-33-22)15-3-2-10-27-12-15/h2-13H,1H3,(H,30,31)(H2,28,29,32).
What are the key properties of 1-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 469.49 g/mol, XLogP of 6.92, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 10073378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).