4-[(3-methylphenyl)methyl]-1-(thiophen-2-ylmethyl)-1,4-diazepan-5-one

C18H22N2OS — CID 29150928

IUPAC4-[(3-methylphenyl)methyl]-1-(thiophen-2-ylmethyl)-1,4-diazepan-5-one
SMILESCc1cccc(CN2CCN(Cc3cccs3)CCC2=O)c1
InChIInChI=1S/C18H22N2OS/c1-15-4-2-5-16(12-15)13-20-10-9-19(8-7-18(20)21)14-17-6-3-11-22-17/h2-6,11-12H,7-10,13-14H2,1H3
InChIKeyAITPTXNXAJVXSP-UHFFFAOYSA-N
MW314.45 g/mol
LogP3.29
Rot. Bonds4

About 4-[(3-methylphenyl)methyl]-1-(thiophen-2-ylmethyl)-1,4-diazepan-5-one

4-[(3-methylphenyl)methyl]-1-(thiophen-2-ylmethyl)-1,4-diazepan-5-one (PubChem CID 29150928) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is 4-[(3-methylphenyl)methyl]-1-(thiophen-2-ylmethyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(3-methylphenyl)methyl]-1-(thiophen-2-ylmethyl)-1,4-diazepan-5-one
PubChem CID29150928
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name4-[(3-methylphenyl)methyl]-1-(thiophen-2-ylmethyl)-1,4-diazepan-5-one
SMILESCc1cccc(CN2CCN(Cc3cccs3)CCC2=O)c1
InChIInChI=1S/C18H22N2OS/c1-15-4-2-5-16(12-15)13-20-10-9-19(8-7-18(20)21)14-17-6-3-11-22-17/h2-6,11-12H,7-10,13-14H2,1H3
InChIKeyAITPTXNXAJVXSP-UHFFFAOYSA-N
XLogP3.29
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5R)-2-[(3-methylphenyl)methyl]-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97373826
1-[(3-methylphenyl)methyl]-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155829525
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 78788636
1-(thiophen-2-ylmethyl)piperidin-4-one
CID 18001837
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 134017459
2-[(3-methylphenyl)methyl]-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155824896
(2S)-2-methyl-4-[(3-methylphenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 126428979
1-methyl-4-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]pyridin-2-one
CID 56813780
1-[(3,5-difluorophenyl)methyl]-4-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-5-one
CID 24733242
1-[[4-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 32759097
1-(thiophen-2-ylmethyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-ylidene]amino]piperidin-4-imine
CID 139216002
(5S)-2-[(3-methoxyphenyl)methyl]-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97373915

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylphenyl)methyl]-1-(thiophen-2-ylmethyl)-1,4-diazepan-5-one?
The IUPAC name of 4-[(3-methylphenyl)methyl]-1-(thiophen-2-ylmethyl)-1,4-diazepan-5-one (CID 29150928) is 4-[(3-methylphenyl)methyl]-1-(thiophen-2-ylmethyl)-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(3-methylphenyl)methyl]-1-(thiophen-2-ylmethyl)-1,4-diazepan-5-one?
The canonical SMILES for 4-[(3-methylphenyl)methyl]-1-(thiophen-2-ylmethyl)-1,4-diazepan-5-one is Cc1cccc(CN2CCN(Cc3cccs3)CCC2=O)c1.
What is the InChIKey of 4-[(3-methylphenyl)methyl]-1-(thiophen-2-ylmethyl)-1,4-diazepan-5-one?
The InChIKey is AITPTXNXAJVXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-15-4-2-5-16(12-15)13-20-10-9-19(8-7-18(20)21)14-17-6-3-11-22-17/h2-6,11-12H,7-10,13-14H2,1H3.
What are the key properties of 4-[(3-methylphenyl)methyl]-1-(thiophen-2-ylmethyl)-1,4-diazepan-5-one?
4-[(3-methylphenyl)methyl]-1-(thiophen-2-ylmethyl)-1,4-diazepan-5-one has a molecular weight of 314.45 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylphenyl)methyl]-1-(thiophen-2-ylmethyl)-1,4-diazepan-5-one is sourced from PubChem (CID 29150928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).