4-[2-(2,4-dimethylphenoxy)phenyl]-N-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)-1,3-thiazol-2-amine

C22H24N4OS — CID 132601874

IUPAC4-[2-(2,4-dimethylphenoxy)phenyl]-N-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)-1,3-thiazol-2-amine
SMILESCc1ccc(Oc2ccccc2-c2csc(NC3=NCCCCN3)n2)c(C)c1
InChIInChI=1S/C22H24N4OS/c1-15-9-10-19(16(2)13-15)27-20-8-4-3-7-17(20)18-14-28-22(25-18)26-21-23-11-5-6-12-24-21/h3-4,7-10,13-14H,5-6,11-12H2,1-2H3,(H2,23,24,25,26)
InChIKeyBQJTVGBPKUYYGY-UHFFFAOYSA-N
MW392.53 g/mol
LogP5.37
Rot. Bonds4

About 4-[2-(2,4-dimethylphenoxy)phenyl]-N-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)-1,3-thiazol-2-amine

4-[2-(2,4-dimethylphenoxy)phenyl]-N-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)-1,3-thiazol-2-amine (PubChem CID 132601874) has the molecular formula C22H24N4OS and a molecular weight of 392.53 g/mol. Its IUPAC name is 4-[2-(2,4-dimethylphenoxy)phenyl]-N-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[2-(2,4-dimethylphenoxy)phenyl]-N-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)-1,3-thiazol-2-amine
PubChem CID132601874
Molecular FormulaC22H24N4OS
Molecular Weight392.53 g/mol
Exact Mass392.17
IUPAC Name4-[2-(2,4-dimethylphenoxy)phenyl]-N-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)-1,3-thiazol-2-amine
SMILESCc1ccc(Oc2ccccc2-c2csc(NC3=NCCCCN3)n2)c(C)c1
InChIInChI=1S/C22H24N4OS/c1-15-9-10-19(16(2)13-15)27-20-8-4-3-7-17(20)18-14-28-22(25-18)26-21-23-11-5-6-12-24-21/h3-4,7-10,13-14H,5-6,11-12H2,1-2H3,(H2,23,24,25,26)
InChIKeyBQJTVGBPKUYYGY-UHFFFAOYSA-N
XLogP5.37
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.53
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-dimethylphenoxy)phenyl]-N-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)-1,3-thiazol-2-amine?
The IUPAC name of 4-[2-(2,4-dimethylphenoxy)phenyl]-N-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)-1,3-thiazol-2-amine (CID 132601874) is 4-[2-(2,4-dimethylphenoxy)phenyl]-N-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[2-(2,4-dimethylphenoxy)phenyl]-N-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-[2-(2,4-dimethylphenoxy)phenyl]-N-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)-1,3-thiazol-2-amine is Cc1ccc(Oc2ccccc2-c2csc(NC3=NCCCCN3)n2)c(C)c1.
What is the InChIKey of 4-[2-(2,4-dimethylphenoxy)phenyl]-N-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)-1,3-thiazol-2-amine?
The InChIKey is BQJTVGBPKUYYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4OS/c1-15-9-10-19(16(2)13-15)27-20-8-4-3-7-17(20)18-14-28-22(25-18)26-21-23-11-5-6-12-24-21/h3-4,7-10,13-14H,5-6,11-12H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 4-[2-(2,4-dimethylphenoxy)phenyl]-N-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)-1,3-thiazol-2-amine?
4-[2-(2,4-dimethylphenoxy)phenyl]-N-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)-1,3-thiazol-2-amine has a molecular weight of 392.53 g/mol, XLogP of 5.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-dimethylphenoxy)phenyl]-N-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)-1,3-thiazol-2-amine is sourced from PubChem (CID 132601874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).