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

C17H18F2N4S — CID 167765841

IUPACN-[[2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]aniline
SMILESCn1cc(CN(Cc2cnc(C(C)(F)F)s2)c2ccccc2)cn1
InChIInChI=1S/C17H18F2N4S/c1-17(18,19)16-20-9-15(24-16)12-23(14-6-4-3-5-7-14)11-13-8-21-22(2)10-13/h3-10H,11-12H2,1-2H3
InChIKeyCCNSFJFDMHDNST-UHFFFAOYSA-N
MW348.42 g/mol
LogP4.20
Rot. Bonds6

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

N-[[2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]aniline (PubChem CID 167765841) has the molecular formula C17H18F2N4S and a molecular weight of 348.42 g/mol. Its IUPAC name is N-[[2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound NameN-[[2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]aniline
PubChem CID167765841
Molecular FormulaC17H18F2N4S
Molecular Weight348.42 g/mol
Exact Mass348.12
IUPAC NameN-[[2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]aniline
SMILESCn1cc(CN(Cc2cnc(C(C)(F)F)s2)c2ccccc2)cn1
InChIInChI=1S/C17H18F2N4S/c1-17(18,19)16-20-9-15(24-16)12-23(14-6-4-3-5-7-14)11-13-8-21-22(2)10-13/h3-10H,11-12H2,1-2H3
InChIKeyCCNSFJFDMHDNST-UHFFFAOYSA-N
XLogP4.20
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]aniline?
The IUPAC name of N-[[2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]aniline (CID 167765841) is N-[[2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]aniline.
What is the SMILES notation for N-[[2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]aniline?
The canonical SMILES for N-[[2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]aniline is Cn1cc(CN(Cc2cnc(C(C)(F)F)s2)c2ccccc2)cn1.
What is the InChIKey of N-[[2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]aniline?
The InChIKey is CCNSFJFDMHDNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N4S/c1-17(18,19)16-20-9-15(24-16)12-23(14-6-4-3-5-7-14)11-13-8-21-22(2)10-13/h3-10H,11-12H2,1-2H3.
What are the key properties of N-[[2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]aniline?
N-[[2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]aniline has a molecular weight of 348.42 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 167765841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).