1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea

C18H21F3N4OS — CID 51118586

IUPAC1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea
SMILESCc1ncc(CN(C)C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)s1
InChIInChI=1S/C18H21F3N4OS/c1-12-22-10-14(27-12)11-24(2)17(26)23-15-9-13(18(19,20)21)5-6-16(15)25-7-3-4-8-25/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H,23,26)
InChIKeyFKKNWFSQZMSPHR-UHFFFAOYSA-N
MW398.45 g/mol
LogP4.73
Rot. Bonds4

About 1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea

1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea (PubChem CID 51118586) has the molecular formula C18H21F3N4OS and a molecular weight of 398.45 g/mol. Its IUPAC name is 1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea
PubChem CID51118586
Molecular FormulaC18H21F3N4OS
Molecular Weight398.45 g/mol
Exact Mass398.14
IUPAC Name1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea
SMILESCc1ncc(CN(C)C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)s1
InChIInChI=1S/C18H21F3N4OS/c1-12-22-10-14(27-12)11-24(2)17(26)23-15-9-13(18(19,20)21)5-6-16(15)25-7-3-4-8-25/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H,23,26)
InChIKeyFKKNWFSQZMSPHR-UHFFFAOYSA-N
XLogP4.73
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea (CID 51118586) is 1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea is Cc1ncc(CN(C)C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)s1.
What is the InChIKey of 1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea?
The InChIKey is FKKNWFSQZMSPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4OS/c1-12-22-10-14(27-12)11-24(2)17(26)23-15-9-13(18(19,20)21)5-6-16(15)25-7-3-4-8-25/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H,23,26).
What are the key properties of 1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea?
1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea has a molecular weight of 398.45 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 51118586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).