N-[dipropoxyphosphoryl-[4-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-benzothiazol-2-amine

C22H26F3N2O3PS — CID 101447054

IUPACN-[dipropoxyphosphoryl-[4-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-benzothiazol-2-amine
SMILESCCCOP(=O)(OCCC)C(Nc1nc2c(C)cccc2s1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H26F3N2O3PS/c1-4-13-29-31(28,30-14-5-2)20(16-9-11-17(12-10-16)22(23,24)25)27-21-26-19-15(3)7-6-8-18(19)32-21/h6-12,20H,4-5,13-14H2,1-3H3,(H,26,27)
InChIKeyGNXOAYYGWSGCRG-UHFFFAOYSA-N
MW486.50 g/mol
LogP7.78
Rot. Bonds10

About N-[dipropoxyphosphoryl-[4-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-benzothiazol-2-amine

N-[dipropoxyphosphoryl-[4-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-benzothiazol-2-amine (PubChem CID 101447054) has the molecular formula C22H26F3N2O3PS and a molecular weight of 486.50 g/mol. Its IUPAC name is N-[dipropoxyphosphoryl-[4-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[dipropoxyphosphoryl-[4-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-benzothiazol-2-amine
PubChem CID101447054
Molecular FormulaC22H26F3N2O3PS
Molecular Weight486.50 g/mol
Exact Mass486.14
IUPAC NameN-[dipropoxyphosphoryl-[4-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-benzothiazol-2-amine
SMILESCCCOP(=O)(OCCC)C(Nc1nc2c(C)cccc2s1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H26F3N2O3PS/c1-4-13-29-31(28,30-14-5-2)20(16-9-11-17(12-10-16)22(23,24)25)27-21-26-19-15(3)7-6-8-18(19)32-21/h6-12,20H,4-5,13-14H2,1-3H3,(H,26,27)
InChIKeyGNXOAYYGWSGCRG-UHFFFAOYSA-N
XLogP7.78
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.50
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[diethoxyphosphoryl-(4-methylphenyl)methyl]-1,3-benzothiazol-2-amine
CID 102493388
4-methyl-N-[2-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-amine
CID 78908729
diethyl 2-[[(4-methyl-1,3-benzothiazol-2-yl)amino]-naphthalen-1-ylmethyl]propanedioate
CID 56590070
2,2,2-trifluoro-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 34555190
N-[dipropoxyphosphoryl-(4-methoxyphenyl)methyl]-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 57328667
4-methyl-N-(2-methyl-1-thiophen-2-ylpropyl)-1,3-benzothiazol-2-amine
CID 79146503
N-(4-methyl-1,3-benzothiazol-2-yl)-2-(trifluoromethyl)pyrimidine-5-carboxamide
CID 167869882
4-ethylsulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7579181
4-butyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 4551607
N-[dimethoxyphosphoryl-[4-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)aniline
CID 11575500
N-(3-methoxy-2-methylpropyl)-4-methyl-1,3-benzothiazol-2-amine
CID 79146599
N-[diethoxyphosphoryl-(4-methylphenyl)methyl]-2-methylaniline
CID 102378436

Frequently Asked Questions

What is the IUPAC name of N-[dipropoxyphosphoryl-[4-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-benzothiazol-2-amine?
The IUPAC name of N-[dipropoxyphosphoryl-[4-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-benzothiazol-2-amine (CID 101447054) is N-[dipropoxyphosphoryl-[4-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[dipropoxyphosphoryl-[4-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[dipropoxyphosphoryl-[4-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-benzothiazol-2-amine is CCCOP(=O)(OCCC)C(Nc1nc2c(C)cccc2s1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[dipropoxyphosphoryl-[4-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-benzothiazol-2-amine?
The InChIKey is GNXOAYYGWSGCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N2O3PS/c1-4-13-29-31(28,30-14-5-2)20(16-9-11-17(12-10-16)22(23,24)25)27-21-26-19-15(3)7-6-8-18(19)32-21/h6-12,20H,4-5,13-14H2,1-3H3,(H,26,27).
What are the key properties of N-[dipropoxyphosphoryl-[4-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-benzothiazol-2-amine?
N-[dipropoxyphosphoryl-[4-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-benzothiazol-2-amine has a molecular weight of 486.50 g/mol, XLogP of 7.78, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[dipropoxyphosphoryl-[4-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 101447054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).