4-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[(2-fluorophenyl)methyl]aniline

C18H17FN2S — CID 90393761

IUPAC4-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[(2-fluorophenyl)methyl]aniline
SMILESCc1nc(-c2ccc(NCc3ccccc3F)cc2)c(C)s1
InChIInChI=1S/C18H17FN2S/c1-12-18(21-13(2)22-12)14-7-9-16(10-8-14)20-11-15-5-3-4-6-17(15)19/h3-10,20H,11H2,1-2H3
InChIKeyKZYNSXAUPYUJHR-UHFFFAOYSA-N
MW312.41 g/mol
LogP5.18
Rot. Bonds4

About 4-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[(2-fluorophenyl)methyl]aniline

4-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[(2-fluorophenyl)methyl]aniline (PubChem CID 90393761) has the molecular formula C18H17FN2S and a molecular weight of 312.41 g/mol. Its IUPAC name is 4-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[(2-fluorophenyl)methyl]aniline.

Molecular Properties

Compound Name4-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[(2-fluorophenyl)methyl]aniline
PubChem CID90393761
Molecular FormulaC18H17FN2S
Molecular Weight312.41 g/mol
Exact Mass312.11
IUPAC Name4-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[(2-fluorophenyl)methyl]aniline
SMILESCc1nc(-c2ccc(NCc3ccccc3F)cc2)c(C)s1
InChIInChI=1S/C18H17FN2S/c1-12-18(21-13(2)22-12)14-7-9-16(10-8-14)20-11-15-5-3-4-6-17(15)19/h3-10,20H,11H2,1-2H3
InChIKeyKZYNSXAUPYUJHR-UHFFFAOYSA-N
XLogP5.18
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.41
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[(2-fluorophenyl)methyl]aniline?
The IUPAC name of 4-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[(2-fluorophenyl)methyl]aniline (CID 90393761) is 4-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[(2-fluorophenyl)methyl]aniline.
What is the SMILES notation for 4-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[(2-fluorophenyl)methyl]aniline?
The canonical SMILES for 4-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[(2-fluorophenyl)methyl]aniline is Cc1nc(-c2ccc(NCc3ccccc3F)cc2)c(C)s1.
What is the InChIKey of 4-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[(2-fluorophenyl)methyl]aniline?
The InChIKey is KZYNSXAUPYUJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2S/c1-12-18(21-13(2)22-12)14-7-9-16(10-8-14)20-11-15-5-3-4-6-17(15)19/h3-10,20H,11H2,1-2H3.
What are the key properties of 4-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[(2-fluorophenyl)methyl]aniline?
4-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[(2-fluorophenyl)methyl]aniline has a molecular weight of 312.41 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[(2-fluorophenyl)methyl]aniline is sourced from PubChem (CID 90393761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).