1-(4-methyl-1,4-diazepan-1-yl)-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]ethanone

C19H25N3OS — CID 78769683

IUPAC1-(4-methyl-1,4-diazepan-1-yl)-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]ethanone
SMILESCc1ccc(-c2nc(C)sc2CC(=O)N2CCCN(C)CC2)cc1
InChIInChI=1S/C19H25N3OS/c1-14-5-7-16(8-6-14)19-17(24-15(2)20-19)13-18(23)22-10-4-9-21(3)11-12-22/h5-8H,4,9-13H2,1-3H3
InChIKeyVVFVIODSZLZANB-UHFFFAOYSA-N
MW343.50 g/mol
LogP3.13
Rot. Bonds3

About 1-(4-methyl-1,4-diazepan-1-yl)-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]ethanone

1-(4-methyl-1,4-diazepan-1-yl)-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]ethanone (PubChem CID 78769683) has the molecular formula C19H25N3OS and a molecular weight of 343.50 g/mol. Its IUPAC name is 1-(4-methyl-1,4-diazepan-1-yl)-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-(4-methyl-1,4-diazepan-1-yl)-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]ethanone
PubChem CID78769683
Molecular FormulaC19H25N3OS
Molecular Weight343.50 g/mol
Exact Mass343.17
IUPAC Name1-(4-methyl-1,4-diazepan-1-yl)-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]ethanone
SMILESCc1ccc(-c2nc(C)sc2CC(=O)N2CCCN(C)CC2)cc1
InChIInChI=1S/C19H25N3OS/c1-14-5-7-16(8-6-14)19-17(24-15(2)20-19)13-18(23)22-10-4-9-21(3)11-12-22/h5-8H,4,9-13H2,1-3H3
InChIKeyVVFVIODSZLZANB-UHFFFAOYSA-N
XLogP3.13
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-1,4-diazepan-1-yl)-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-(4-methyl-1,4-diazepan-1-yl)-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]ethanone (CID 78769683) is 1-(4-methyl-1,4-diazepan-1-yl)-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-(4-methyl-1,4-diazepan-1-yl)-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-(4-methyl-1,4-diazepan-1-yl)-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]ethanone is Cc1ccc(-c2nc(C)sc2CC(=O)N2CCCN(C)CC2)cc1.
What is the InChIKey of 1-(4-methyl-1,4-diazepan-1-yl)-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]ethanone?
The InChIKey is VVFVIODSZLZANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3OS/c1-14-5-7-16(8-6-14)19-17(24-15(2)20-19)13-18(23)22-10-4-9-21(3)11-12-22/h5-8H,4,9-13H2,1-3H3.
What are the key properties of 1-(4-methyl-1,4-diazepan-1-yl)-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]ethanone?
1-(4-methyl-1,4-diazepan-1-yl)-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]ethanone has a molecular weight of 343.50 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-1,4-diazepan-1-yl)-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 78769683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).