2-[methoxy(thiophen-2-yl)methyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one

C15H19N3O2S — CID 50976070

IUPAC2-[methoxy(thiophen-2-yl)methyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
SMILESCOC(c1nc2c([nH]1)CC(C)(C)CNC2=O)c1cccs1
InChIInChI=1S/C15H19N3O2S/c1-15(2)7-9-11(14(19)16-8-15)18-13(17-9)12(20-3)10-5-4-6-21-10/h4-6,12H,7-8H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyARPHHCWLPBDTAC-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.52
Rot. Bonds3

About 2-[methoxy(thiophen-2-yl)methyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one

2-[methoxy(thiophen-2-yl)methyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one (PubChem CID 50976070) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 2-[methoxy(thiophen-2-yl)methyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one.

Molecular Properties

Compound Name2-[methoxy(thiophen-2-yl)methyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
PubChem CID50976070
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name2-[methoxy(thiophen-2-yl)methyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
SMILESCOC(c1nc2c([nH]1)CC(C)(C)CNC2=O)c1cccs1
InChIInChI=1S/C15H19N3O2S/c1-15(2)7-9-11(14(19)16-8-15)18-13(17-9)12(20-3)10-5-4-6-21-10/h4-6,12H,7-8H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyARPHHCWLPBDTAC-UHFFFAOYSA-N
XLogP2.52
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[methoxy(thiophen-2-yl)methyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one with MolForge

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Related Compounds

7,7-dimethyl-2-[(2R)-2-pyrrolidin-1-ylpropyl]-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
CID 95132023
2-[(3R)-1,1-dioxothiolan-3-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
CID 95136368
2-[2-(5-cyclopropylpyrazol-1-yl)ethyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
CID 50955763
2,7,7-trimethyl-6,8-dihydro-5H-[1,3]oxazolo[4,5-c]azepin-4-one
CID 10655430
N-cyclohexyl-2-(7,7-dimethyl-4-oxo-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-2-yl)acetamide
CID 50962662
7,7-dimethyl-2-(oxan-2-ylmethyl)-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
CID 50958650
6,6-dimethyl-3-thiophen-2-yl-5,7-dihydro-1H-indazol-4-one
CID 712788
methyl 3-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]-3-thiophen-2-ylpropanoate
CID 56567505
3,3-dimethyl-1-(1-thiophen-2-ylbutyl)piperazine-2,5-dione
CID 64966476
2-[(1-methylpiperidin-4-yl)oxy-thiophen-2-ylmethyl]-1H-benzimidazole
CID 66835877
1-methoxy-N-methyl-1-thiophen-2-ylmethanamine
CID 116961428
5-[[(R)-(4-tert-butylphenyl)-thiophen-2-ylmethoxy]methyl]pyrrolidin-2-one
CID 141151099

Frequently Asked Questions

What is the IUPAC name of 2-[methoxy(thiophen-2-yl)methyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
The IUPAC name of 2-[methoxy(thiophen-2-yl)methyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one (CID 50976070) is 2-[methoxy(thiophen-2-yl)methyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one.
What is the SMILES notation for 2-[methoxy(thiophen-2-yl)methyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
The canonical SMILES for 2-[methoxy(thiophen-2-yl)methyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one is COC(c1nc2c([nH]1)CC(C)(C)CNC2=O)c1cccs1.
What is the InChIKey of 2-[methoxy(thiophen-2-yl)methyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
The InChIKey is ARPHHCWLPBDTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-15(2)7-9-11(14(19)16-8-15)18-13(17-9)12(20-3)10-5-4-6-21-10/h4-6,12H,7-8H2,1-3H3,(H,16,19)(H,17,18).
What are the key properties of 2-[methoxy(thiophen-2-yl)methyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
2-[methoxy(thiophen-2-yl)methyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one has a molecular weight of 305.40 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methoxy(thiophen-2-yl)methyl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one is sourced from PubChem (CID 50976070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).