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

C24H24N4S — CID 57402550

IUPACN-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
SMILESCc1cn(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2C)cn1
InChIInChI=1S/C24H24N4S/c1-16-13-19(11-12-21(16)28-14-17(2)25-15-28)26-24-27-23-20(9-6-10-22(23)29-24)18-7-4-3-5-8-18/h3-5,7-8,11-15,20H,6,9-10H2,1-2H3,(H,26,27)
InChIKeySUEFYOULMNCZTE-UHFFFAOYSA-N
MW400.55 g/mol
LogP6.16
Rot. Bonds4

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

N-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine (PubChem CID 57402550) has the molecular formula C24H24N4S and a molecular weight of 400.55 g/mol. Its IUPAC name is N-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
PubChem CID57402550
Molecular FormulaC24H24N4S
Molecular Weight400.55 g/mol
Exact Mass400.17
IUPAC NameN-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
SMILESCc1cn(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2C)cn1
InChIInChI=1S/C24H24N4S/c1-16-13-19(11-12-21(16)28-14-17(2)25-15-28)26-24-27-23-20(9-6-10-22(23)29-24)18-7-4-3-5-8-18/h3-5,7-8,11-15,20H,6,9-10H2,1-2H3,(H,26,27)
InChIKeySUEFYOULMNCZTE-UHFFFAOYSA-N
XLogP6.16
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.55
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The IUPAC name of N-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine (CID 57402550) is N-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine is Cc1cn(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2C)cn1.
What is the InChIKey of N-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The InChIKey is SUEFYOULMNCZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4S/c1-16-13-19(11-12-21(16)28-14-17(2)25-15-28)26-24-27-23-20(9-6-10-22(23)29-24)18-7-4-3-5-8-18/h3-5,7-8,11-15,20H,6,9-10H2,1-2H3,(H,26,27).
What are the key properties of N-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
N-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine has a molecular weight of 400.55 g/mol, XLogP of 6.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 57402550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).