N-[4-(2,5-dimethylpyrimidin-4-yl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;hydrobromide

C25H25BrN4S — CID 57392134

IUPACN-[4-(2,5-dimethylpyrimidin-4-yl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;hydrobromide
SMILESBr.Cc1ncc(C)c(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2)n1
InChIInChI=1S/C25H24N4S.BrH/c1-16-15-26-17(2)27-23(16)19-11-13-20(14-12-19)28-25-29-24-21(9-6-10-22(24)30-25)18-7-4-3-5-8-18;/h3-5,7-8,11-15,21H,6,9-10H2,1-2H3,(H,28,29);1H
InChIKeyOMJILNLSTSVOCG-UHFFFAOYSA-N
MW493.47 g/mol
LogP7.01
Rot. Bonds4

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

N-[4-(2,5-dimethylpyrimidin-4-yl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;hydrobromide (PubChem CID 57392134) has the molecular formula C25H25BrN4S and a molecular weight of 493.47 g/mol. Its IUPAC name is N-[4-(2,5-dimethylpyrimidin-4-yl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;hydrobromide.

Molecular Properties

Compound NameN-[4-(2,5-dimethylpyrimidin-4-yl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;hydrobromide
PubChem CID57392134
Molecular FormulaC25H25BrN4S
Molecular Weight493.47 g/mol
Exact Mass492.10
IUPAC NameN-[4-(2,5-dimethylpyrimidin-4-yl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;hydrobromide
SMILESBr.Cc1ncc(C)c(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2)n1
InChIInChI=1S/C25H24N4S.BrH/c1-16-15-26-17(2)27-23(16)19-11-13-20(14-12-19)28-25-29-24-21(9-6-10-22(24)30-25)18-7-4-3-5-8-18;/h3-5,7-8,11-15,21H,6,9-10H2,1-2H3,(H,28,29);1H
InChIKeyOMJILNLSTSVOCG-UHFFFAOYSA-N
XLogP7.01
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.47
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,5-dimethylpyrimidin-4-yl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;hydrobromide?
The IUPAC name of N-[4-(2,5-dimethylpyrimidin-4-yl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;hydrobromide (CID 57392134) is N-[4-(2,5-dimethylpyrimidin-4-yl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;hydrobromide.
What is the SMILES notation for N-[4-(2,5-dimethylpyrimidin-4-yl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;hydrobromide?
The canonical SMILES for N-[4-(2,5-dimethylpyrimidin-4-yl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;hydrobromide is Br.Cc1ncc(C)c(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2)n1.
What is the InChIKey of N-[4-(2,5-dimethylpyrimidin-4-yl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;hydrobromide?
The InChIKey is OMJILNLSTSVOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4S.BrH/c1-16-15-26-17(2)27-23(16)19-11-13-20(14-12-19)28-25-29-24-21(9-6-10-22(24)30-25)18-7-4-3-5-8-18;/h3-5,7-8,11-15,21H,6,9-10H2,1-2H3,(H,28,29);1H.
What are the key properties of N-[4-(2,5-dimethylpyrimidin-4-yl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;hydrobromide?
N-[4-(2,5-dimethylpyrimidin-4-yl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;hydrobromide has a molecular weight of 493.47 g/mol, XLogP of 7.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,5-dimethylpyrimidin-4-yl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;hydrobromide is sourced from PubChem (CID 57392134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).