N-[(2,6-difluorophenyl)methyl]-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]aniline

C22H23F2N3S — CID 143679052

IUPACN-[(2,6-difluorophenyl)methyl]-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]aniline
SMILESCC1=C(c2ccc(NCc3c(F)cccc3F)cc2)CN(C2=NCCS2)CC1
InChIInChI=1S/C22H23F2N3S/c1-15-9-11-27(22-25-10-12-28-22)14-19(15)16-5-7-17(8-6-16)26-13-18-20(23)3-2-4-21(18)24/h2-8,26H,9-14H2,1H3
InChIKeyWSQSSSBWGGUOQU-UHFFFAOYSA-N
MW399.51 g/mol
LogP5.16
Rot. Bonds4

About N-[(2,6-difluorophenyl)methyl]-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]aniline

N-[(2,6-difluorophenyl)methyl]-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]aniline (PubChem CID 143679052) has the molecular formula C22H23F2N3S and a molecular weight of 399.51 g/mol. Its IUPAC name is N-[(2,6-difluorophenyl)methyl]-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]aniline.

Molecular Properties

Compound NameN-[(2,6-difluorophenyl)methyl]-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]aniline
PubChem CID143679052
Molecular FormulaC22H23F2N3S
Molecular Weight399.51 g/mol
Exact Mass399.16
IUPAC NameN-[(2,6-difluorophenyl)methyl]-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]aniline
SMILESCC1=C(c2ccc(NCc3c(F)cccc3F)cc2)CN(C2=NCCS2)CC1
InChIInChI=1S/C22H23F2N3S/c1-15-9-11-27(22-25-10-12-28-22)14-19(15)16-5-7-17(8-6-16)26-13-18-20(23)3-2-4-21(18)24/h2-8,26H,9-14H2,1H3
InChIKeyWSQSSSBWGGUOQU-UHFFFAOYSA-N
XLogP5.16
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.51
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(2,6-difluorophenyl)methyl]-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]aniline with MolForge

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Related Compounds

N-(4-ethylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 2133441
N-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 2737977
1-(5-Methyl-4,5-dihydro-1,3-thiazol-2-yl)-1-(4-methylphenyl)-3-phenylurea
CID 657999
1-(5-Methyl-4,5-dihydro-1,3-thiazol-2-yl)-3-phenyl-1-[3-(trifluoromethyl)phenyl]thiourea
CID 4326034
N-(4-butylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 3775826
(4H-Benzo[d][1,3]thiazin-2-yl)-p-tolyl-amine
CID 2999727
Mls003107098
CID 304836
propan-2-yl N'-ethyl-N-(4-methylphenyl)carbamimidothioate
CID 44574697
propan-2-yl N'-ethyl-N-(4-propylphenyl)carbamimidothioate
CID 44574698
propan-2-yl N'-ethyl-N-(4-phenylphenyl)carbamimidothioate
CID 44574699
Carbamodithioic acid, diethyl-, 2-((4-methylphenyl)amino)-2-(phenylimino)ethyl ester
CID 60031
Carbamodithioic acid, diethyl-, 2-((4-methylphenyl)amino)-2-((4-methylphenyl)imino)ethyl ester
CID 60034

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-difluorophenyl)methyl]-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]aniline?
The IUPAC name of N-[(2,6-difluorophenyl)methyl]-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]aniline (CID 143679052) is N-[(2,6-difluorophenyl)methyl]-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]aniline.
What is the SMILES notation for N-[(2,6-difluorophenyl)methyl]-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]aniline?
The canonical SMILES for N-[(2,6-difluorophenyl)methyl]-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]aniline is CC1=C(c2ccc(NCc3c(F)cccc3F)cc2)CN(C2=NCCS2)CC1.
What is the InChIKey of N-[(2,6-difluorophenyl)methyl]-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]aniline?
The InChIKey is WSQSSSBWGGUOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3S/c1-15-9-11-27(22-25-10-12-28-22)14-19(15)16-5-7-17(8-6-16)26-13-18-20(23)3-2-4-21(18)24/h2-8,26H,9-14H2,1H3.
What are the key properties of N-[(2,6-difluorophenyl)methyl]-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]aniline?
N-[(2,6-difluorophenyl)methyl]-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]aniline has a molecular weight of 399.51 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-difluorophenyl)methyl]-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]aniline is sourced from PubChem (CID 143679052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).