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

C23H23F2N3S — CID 143679019

IUPACN-[(2,6-difluorophenyl)methyl]-4-[4-methyl-1-(6H-1,3-thiazin-2-yl)-3,6-dihydro-2H-pyridin-5-yl]aniline
SMILESCC1=C(c2ccc(NCc3c(F)cccc3F)cc2)CN(C2=NC=CCS2)CC1
InChIInChI=1S/C23H23F2N3S/c1-16-10-12-28(23-26-11-3-13-29-23)15-20(16)17-6-8-18(9-7-17)27-14-19-21(24)4-2-5-22(19)25/h2-9,11,27H,10,12-15H2,1H3
InChIKeyVMPDHIBQTOECSI-UHFFFAOYSA-N
MW411.52 g/mol
LogP5.67
Rot. Bonds4

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

N-[(2,6-difluorophenyl)methyl]-4-[4-methyl-1-(6H-1,3-thiazin-2-yl)-3,6-dihydro-2H-pyridin-5-yl]aniline (PubChem CID 143679019) has the molecular formula C23H23F2N3S and a molecular weight of 411.52 g/mol. Its IUPAC name is N-[(2,6-difluorophenyl)methyl]-4-[4-methyl-1-(6H-1,3-thiazin-2-yl)-3,6-dihydro-2H-pyridin-5-yl]aniline.

Molecular Properties

Compound NameN-[(2,6-difluorophenyl)methyl]-4-[4-methyl-1-(6H-1,3-thiazin-2-yl)-3,6-dihydro-2H-pyridin-5-yl]aniline
PubChem CID143679019
Molecular FormulaC23H23F2N3S
Molecular Weight411.52 g/mol
Exact Mass411.16
IUPAC NameN-[(2,6-difluorophenyl)methyl]-4-[4-methyl-1-(6H-1,3-thiazin-2-yl)-3,6-dihydro-2H-pyridin-5-yl]aniline
SMILESCC1=C(c2ccc(NCc3c(F)cccc3F)cc2)CN(C2=NC=CCS2)CC1
InChIInChI=1S/C23H23F2N3S/c1-16-10-12-28(23-26-11-3-13-29-23)15-20(16)17-6-8-18(9-7-17)27-14-19-21(24)4-2-5-22(19)25/h2-9,11,27H,10,12-15H2,1H3
InChIKeyVMPDHIBQTOECSI-UHFFFAOYSA-N
XLogP5.67
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.52
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
N-(4-butylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 3775826
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
N-(2,4-difluorophenyl)-2-(4-methyl-N-(4-oxo-1,3-thiazol-2-yl)anilino)acetamide
CID 2095649
N-(4-ethylphenyl)-5-phenyl-4,5-dihydro-1,3-thiazol-2-amine
CID 4832919
N-(4-propan-2-ylphenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine
CID 90671470
methyl N,N'-bis(4-methylphenyl)imidothiocarbamate
CID 2818277

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-difluorophenyl)methyl]-4-[4-methyl-1-(6H-1,3-thiazin-2-yl)-3,6-dihydro-2H-pyridin-5-yl]aniline?
The IUPAC name of N-[(2,6-difluorophenyl)methyl]-4-[4-methyl-1-(6H-1,3-thiazin-2-yl)-3,6-dihydro-2H-pyridin-5-yl]aniline (CID 143679019) is N-[(2,6-difluorophenyl)methyl]-4-[4-methyl-1-(6H-1,3-thiazin-2-yl)-3,6-dihydro-2H-pyridin-5-yl]aniline.
What is the SMILES notation for N-[(2,6-difluorophenyl)methyl]-4-[4-methyl-1-(6H-1,3-thiazin-2-yl)-3,6-dihydro-2H-pyridin-5-yl]aniline?
The canonical SMILES for N-[(2,6-difluorophenyl)methyl]-4-[4-methyl-1-(6H-1,3-thiazin-2-yl)-3,6-dihydro-2H-pyridin-5-yl]aniline is CC1=C(c2ccc(NCc3c(F)cccc3F)cc2)CN(C2=NC=CCS2)CC1.
What is the InChIKey of N-[(2,6-difluorophenyl)methyl]-4-[4-methyl-1-(6H-1,3-thiazin-2-yl)-3,6-dihydro-2H-pyridin-5-yl]aniline?
The InChIKey is VMPDHIBQTOECSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3S/c1-16-10-12-28(23-26-11-3-13-29-23)15-20(16)17-6-8-18(9-7-17)27-14-19-21(24)4-2-5-22(19)25/h2-9,11,27H,10,12-15H2,1H3.
What are the key properties of N-[(2,6-difluorophenyl)methyl]-4-[4-methyl-1-(6H-1,3-thiazin-2-yl)-3,6-dihydro-2H-pyridin-5-yl]aniline?
N-[(2,6-difluorophenyl)methyl]-4-[4-methyl-1-(6H-1,3-thiazin-2-yl)-3,6-dihydro-2H-pyridin-5-yl]aniline has a molecular weight of 411.52 g/mol, XLogP of 5.67, 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-[4-methyl-1-(6H-1,3-thiazin-2-yl)-3,6-dihydro-2H-pyridin-5-yl]aniline is sourced from PubChem (CID 143679019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).