N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

C17H19NO3S — CID 51181597

IUPACN-methyl-N-[(3-methylthiophen-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESCc1ccsc1CN(C)C(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H19NO3S/c1-12-6-9-22-16(12)11-18(2)17(19)13-4-5-14-15(10-13)21-8-3-7-20-14/h4-6,9-10H,3,7-8,11H2,1-2H3
InChIKeyZSMXKAZXGVHDSG-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.49
Rot. Bonds3

About N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (PubChem CID 51181597) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[(3-methylthiophen-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
PubChem CID51181597
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC NameN-methyl-N-[(3-methylthiophen-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESCc1ccsc1CN(C)C(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H19NO3S/c1-12-6-9-22-16(12)11-18(2)17(19)13-4-5-14-15(10-13)21-8-3-7-20-14/h4-6,9-10H,3,7-8,11H2,1-2H3
InChIKeyZSMXKAZXGVHDSG-UHFFFAOYSA-N
XLogP3.49
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 51201405
4-bromo-N-methyl-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 60651279
N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1H-indole-5-carboxamide
CID 63717490
N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1,2,3,4-tetrahydroquinoline-6-carboxamide
CID 60939384
N-methyl-N-(naphthalen-1-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 51113425
3-(1,3-benzodioxol-5-yl)-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea
CID 51301850
N-ethyl-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 134057917
N-benzyl-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 788859
N-methyl-N-[(5-methylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7535670
3-bromo-N,5-dimethyl-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 113460696
N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3H-benzimidazole-5-carboxamide
CID 60651360
N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3-morpholin-4-ylsulfonylbenzamide
CID 51181492

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The IUPAC name of N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (CID 51181597) is N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.
What is the SMILES notation for N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The canonical SMILES for N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is Cc1ccsc1CN(C)C(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The InChIKey is ZSMXKAZXGVHDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-12-6-9-22-16(12)11-18(2)17(19)13-4-5-14-15(10-13)21-8-3-7-20-14/h4-6,9-10H,3,7-8,11H2,1-2H3.
What are the key properties of N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide has a molecular weight of 317.41 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is sourced from PubChem (CID 51181597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).