4-(methylamino)-6-(pyridin-4-ylmethyl)-7,8-dihydro-4H-[1,3]oxathiolo[4,5-d]azepin-5-one

C14H17N3O2S — CID 91585718

IUPAC4-(methylamino)-6-(pyridin-4-ylmethyl)-7,8-dihydro-4H-[1,3]oxathiolo[4,5-d]azepin-5-one
SMILESCNC1C(=O)N(Cc2ccncc2)CCC2=C1SCO2
InChIInChI=1S/C14H17N3O2S/c1-15-12-13-11(19-9-20-13)4-7-17(14(12)18)8-10-2-5-16-6-3-10/h2-3,5-6,12,15H,4,7-9H2,1H3
InChIKeyGCZKMZNVTIJHPI-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.33
Rot. Bonds3

About 4-(methylamino)-6-(pyridin-4-ylmethyl)-7,8-dihydro-4H-[1,3]oxathiolo[4,5-d]azepin-5-one

4-(methylamino)-6-(pyridin-4-ylmethyl)-7,8-dihydro-4H-[1,3]oxathiolo[4,5-d]azepin-5-one (PubChem CID 91585718) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 4-(methylamino)-6-(pyridin-4-ylmethyl)-7,8-dihydro-4H-[1,3]oxathiolo[4,5-d]azepin-5-one.

Molecular Properties

Compound Name4-(methylamino)-6-(pyridin-4-ylmethyl)-7,8-dihydro-4H-[1,3]oxathiolo[4,5-d]azepin-5-one
PubChem CID91585718
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name4-(methylamino)-6-(pyridin-4-ylmethyl)-7,8-dihydro-4H-[1,3]oxathiolo[4,5-d]azepin-5-one
SMILESCNC1C(=O)N(Cc2ccncc2)CCC2=C1SCO2
InChIInChI=1S/C14H17N3O2S/c1-15-12-13-11(19-9-20-13)4-7-17(14(12)18)8-10-2-5-16-6-3-10/h2-3,5-6,12,15H,4,7-9H2,1H3
InChIKeyGCZKMZNVTIJHPI-UHFFFAOYSA-N
XLogP1.33
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(methylamino)-6-(pyridin-4-ylmethyl)-7,8-dihydro-4H-[1,3]oxathiolo[4,5-d]azepin-5-one with MolForge

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Related Compounds

5-methyl-3-(methylamino)-1-(pyridin-4-ylmethyl)azepan-2-one
CID 20590048
1-(pyridin-4-ylmethyl)piperidin-4-one
CID 10997815
5-(methylaminomethyl)-3-(pyridin-4-ylmethyl)-1,3-oxazinan-2-one
CID 117002311
8-(methylamino)-6-(1,3-thiazol-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one
CID 23554660
2-[[2,4-dioxo-1-[(4-pyridin-4-ylphenyl)methyl]piperidine-3-carbonyl]amino]acetic acid
CID 123407490
2-pyrazin-2-yl-5-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 131648056
1-(pyridin-4-ylmethyl)-4-[[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]methyl]piperazine
CID 132515507
1-(1-propan-2-ylpiperidin-4-yl)-3-(pyridin-4-ylmethyl)-1,3-diazinan-2-one
CID 59948063
3-methyl-1-(pyridin-3-ylmethyl)-1,4-diazepane-2,5-dione
CID 64881794
3-cyclopropyl-1-[(4-fluorophenyl)methyl]-1,4-diazepane-2,5-dione
CID 64882286
1-ethyl-4-(pyridin-4-ylmethyl)piperazin-2-one
CID 117013569
8-(methylamino)-6-[(2-methyl-1,3-thiazol-5-yl)methyl]-5,8-dihydro-4H-furo[2,3-d]azepin-7-one
CID 23555071

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-6-(pyridin-4-ylmethyl)-7,8-dihydro-4H-[1,3]oxathiolo[4,5-d]azepin-5-one?
The IUPAC name of 4-(methylamino)-6-(pyridin-4-ylmethyl)-7,8-dihydro-4H-[1,3]oxathiolo[4,5-d]azepin-5-one (CID 91585718) is 4-(methylamino)-6-(pyridin-4-ylmethyl)-7,8-dihydro-4H-[1,3]oxathiolo[4,5-d]azepin-5-one.
What is the SMILES notation for 4-(methylamino)-6-(pyridin-4-ylmethyl)-7,8-dihydro-4H-[1,3]oxathiolo[4,5-d]azepin-5-one?
The canonical SMILES for 4-(methylamino)-6-(pyridin-4-ylmethyl)-7,8-dihydro-4H-[1,3]oxathiolo[4,5-d]azepin-5-one is CNC1C(=O)N(Cc2ccncc2)CCC2=C1SCO2.
What is the InChIKey of 4-(methylamino)-6-(pyridin-4-ylmethyl)-7,8-dihydro-4H-[1,3]oxathiolo[4,5-d]azepin-5-one?
The InChIKey is GCZKMZNVTIJHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-15-12-13-11(19-9-20-13)4-7-17(14(12)18)8-10-2-5-16-6-3-10/h2-3,5-6,12,15H,4,7-9H2,1H3.
What are the key properties of 4-(methylamino)-6-(pyridin-4-ylmethyl)-7,8-dihydro-4H-[1,3]oxathiolo[4,5-d]azepin-5-one?
4-(methylamino)-6-(pyridin-4-ylmethyl)-7,8-dihydro-4H-[1,3]oxathiolo[4,5-d]azepin-5-one has a molecular weight of 291.38 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-6-(pyridin-4-ylmethyl)-7,8-dihydro-4H-[1,3]oxathiolo[4,5-d]azepin-5-one is sourced from PubChem (CID 91585718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).