N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine

C24H21F3N4S — CID 57390296

IUPACN-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
SMILESCc1cn(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2C(F)(F)F)cn1
InChIInChI=1S/C24H21F3N4S/c1-15-13-31(14-28-15)20-11-10-17(12-19(20)24(25,26)27)29-23-30-22-18(8-5-9-21(22)32-23)16-6-3-2-4-7-16/h2-4,6-7,10-14,18H,5,8-9H2,1H3,(H,29,30)
InChIKeyGXSBCRAZHCYUOY-UHFFFAOYSA-N
MW454.52 g/mol
LogP6.87
Rot. Bonds4

About N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine

N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine (PubChem CID 57390296) has the molecular formula C24H21F3N4S and a molecular weight of 454.52 g/mol. Its IUPAC name is N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
PubChem CID57390296
Molecular FormulaC24H21F3N4S
Molecular Weight454.52 g/mol
Exact Mass454.14
IUPAC NameN-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
SMILESCc1cn(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2C(F)(F)F)cn1
InChIInChI=1S/C24H21F3N4S/c1-15-13-31(14-28-15)20-11-10-17(12-19(20)24(25,26)27)29-23-30-22-18(8-5-9-21(22)32-23)16-6-3-2-4-7-16/h2-4,6-7,10-14,18H,5,8-9H2,1H3,(H,29,30)
InChIKeyGXSBCRAZHCYUOY-UHFFFAOYSA-N
XLogP6.87
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.52
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The IUPAC name of N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine (CID 57390296) is N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine is Cc1cn(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2C(F)(F)F)cn1.
What is the InChIKey of N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The InChIKey is GXSBCRAZHCYUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4S/c1-15-13-31(14-28-15)20-11-10-17(12-19(20)24(25,26)27)29-23-30-22-18(8-5-9-21(22)32-23)16-6-3-2-4-7-16/h2-4,6-7,10-14,18H,5,8-9H2,1H3,(H,29,30).
What are the key properties of N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine has a molecular weight of 454.52 g/mol, XLogP of 6.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 57390296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).