6-methyl-3-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one

C17H21N3O2S — CID 56701484

IUPAC6-methyl-3-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
SMILESCc1ccc(C(=O)N2CCCN(Cc3cccs3)CC2)c(=O)[nH]1
InChIInChI=1S/C17H21N3O2S/c1-13-5-6-15(16(21)18-13)17(22)20-8-3-7-19(9-10-20)12-14-4-2-11-23-14/h2,4-6,11H,3,7-10,12H2,1H3,(H,18,21)
InChIKeyGRABAQBAMAPYTC-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.09
Rot. Bonds3

About 6-methyl-3-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one

6-methyl-3-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one (PubChem CID 56701484) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 6-methyl-3-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name6-methyl-3-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
PubChem CID56701484
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name6-methyl-3-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
SMILESCc1ccc(C(=O)N2CCCN(Cc3cccs3)CC2)c(=O)[nH]1
InChIInChI=1S/C17H21N3O2S/c1-13-5-6-15(16(21)18-13)17(22)20-8-3-7-19(9-10-20)12-14-4-2-11-23-14/h2,4-6,11H,3,7-10,12H2,1H3,(H,18,21)
InChIKeyGRABAQBAMAPYTC-UHFFFAOYSA-N
XLogP2.09
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one?
The IUPAC name of 6-methyl-3-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one (CID 56701484) is 6-methyl-3-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one.
What is the SMILES notation for 6-methyl-3-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one?
The canonical SMILES for 6-methyl-3-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one is Cc1ccc(C(=O)N2CCCN(Cc3cccs3)CC2)c(=O)[nH]1.
What is the InChIKey of 6-methyl-3-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one?
The InChIKey is GRABAQBAMAPYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-13-5-6-15(16(21)18-13)17(22)20-8-3-7-19(9-10-20)12-14-4-2-11-23-14/h2,4-6,11H,3,7-10,12H2,1H3,(H,18,21).
What are the key properties of 6-methyl-3-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one?
6-methyl-3-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one has a molecular weight of 331.44 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one is sourced from PubChem (CID 56701484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).