N-(3,3-dimethylbutyl)-N-[[3-methoxy-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]-1,3-benzothiazol-2-amine

C27H28F3N3O2S — CID 173101467

IUPACN-(3,3-dimethylbutyl)-N-[[3-methoxy-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]-1,3-benzothiazol-2-amine
SMILESCOc1cc(CN(CCC(C)(C)C)c2nc3ccccc3s2)ccc1Oc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C27H28F3N3O2S/c1-26(2,3)13-14-33(25-32-20-7-5-6-8-23(20)36-25)17-18-9-11-21(22(15-18)34-4)35-24-12-10-19(16-31-24)27(28,29)30/h5-12,15-16H,13-14,17H2,1-4H3
InChIKeyLIGBFFXLBNBOQI-UHFFFAOYSA-N
MW515.60 g/mol
LogP7.95
Rot. Bonds8

About N-(3,3-dimethylbutyl)-N-[[3-methoxy-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]-1,3-benzothiazol-2-amine

N-(3,3-dimethylbutyl)-N-[[3-methoxy-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]-1,3-benzothiazol-2-amine (PubChem CID 173101467) has the molecular formula C27H28F3N3O2S and a molecular weight of 515.60 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-N-[[3-methoxy-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)-N-[[3-methoxy-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]-1,3-benzothiazol-2-amine
PubChem CID173101467
Molecular FormulaC27H28F3N3O2S
Molecular Weight515.60 g/mol
Exact Mass515.19
IUPAC NameN-(3,3-dimethylbutyl)-N-[[3-methoxy-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]-1,3-benzothiazol-2-amine
SMILESCOc1cc(CN(CCC(C)(C)C)c2nc3ccccc3s2)ccc1Oc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C27H28F3N3O2S/c1-26(2,3)13-14-33(25-32-20-7-5-6-8-23(20)36-25)17-18-9-11-21(22(15-18)34-4)35-24-12-10-19(16-31-24)27(28,29)30/h5-12,15-16H,13-14,17H2,1-4H3
InChIKeyLIGBFFXLBNBOQI-UHFFFAOYSA-N
XLogP7.95
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.60
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutyl)-N-[[3-methoxy-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-(3,3-dimethylbutyl)-N-[[3-methoxy-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]-1,3-benzothiazol-2-amine (CID 173101467) is N-(3,3-dimethylbutyl)-N-[[3-methoxy-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(3,3-dimethylbutyl)-N-[[3-methoxy-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(3,3-dimethylbutyl)-N-[[3-methoxy-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]-1,3-benzothiazol-2-amine is COc1cc(CN(CCC(C)(C)C)c2nc3ccccc3s2)ccc1Oc1ccc(C(F)(F)F)cn1.
What is the InChIKey of N-(3,3-dimethylbutyl)-N-[[3-methoxy-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]-1,3-benzothiazol-2-amine?
The InChIKey is LIGBFFXLBNBOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O2S/c1-26(2,3)13-14-33(25-32-20-7-5-6-8-23(20)36-25)17-18-9-11-21(22(15-18)34-4)35-24-12-10-19(16-31-24)27(28,29)30/h5-12,15-16H,13-14,17H2,1-4H3.
What are the key properties of N-(3,3-dimethylbutyl)-N-[[3-methoxy-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]-1,3-benzothiazol-2-amine?
N-(3,3-dimethylbutyl)-N-[[3-methoxy-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]-1,3-benzothiazol-2-amine has a molecular weight of 515.60 g/mol, XLogP of 7.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutyl)-N-[[3-methoxy-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 173101467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).