N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propan-2-ylthiophene-2-carboxamide

C17H19NO3S — CID 60567376

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propan-2-ylthiophene-2-carboxamide
SMILESCC(C)c1ccsc1C(=O)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H19NO3S/c1-11(2)13-6-9-22-16(13)17(19)18-12-4-5-14-15(10-12)21-8-3-7-20-14/h4-6,9-11H,3,7-8H2,1-2H3,(H,18,19)
InChIKeyMYKIKBHYLFBZGZ-UHFFFAOYSA-N
MW317.41 g/mol
LogP4.29
Rot. Bonds3

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propan-2-ylthiophene-2-carboxamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propan-2-ylthiophene-2-carboxamide (PubChem CID 60567376) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propan-2-ylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propan-2-ylthiophene-2-carboxamide
PubChem CID60567376
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propan-2-ylthiophene-2-carboxamide
SMILESCC(C)c1ccsc1C(=O)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H19NO3S/c1-11(2)13-6-9-22-16(13)17(19)18-12-4-5-14-15(10-12)21-8-3-7-20-14/h4-6,9-11H,3,7-8H2,1-2H3,(H,18,19)
InChIKeyMYKIKBHYLFBZGZ-UHFFFAOYSA-N
XLogP4.29
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)thiophene-2-carboxamide
CID 61092118
3-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide
CID 47220492
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propan-2-ylthiourea
CID 8629267
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylsulfanylbenzamide
CID 42125647
2-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-thiophen-2-ylacetamide
CID 115285855
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-fluoro-3-methyl-1-benzothiophene-2-carboxamide
CID 60567375
N-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 9453653
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxobutanamide
CID 18072726
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2-(piperidin-4-ylmethyl)-1,3-thiazole-5-carboxamide
CID 167764700
4-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylbutanamide
CID 80541657
N-(2,3-dihydro-1-benzofuran-5-yl)-3-methylthiophene-2-carboxamide
CID 38558554
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 4777058

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propan-2-ylthiophene-2-carboxamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propan-2-ylthiophene-2-carboxamide (CID 60567376) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propan-2-ylthiophene-2-carboxamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propan-2-ylthiophene-2-carboxamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propan-2-ylthiophene-2-carboxamide is CC(C)c1ccsc1C(=O)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propan-2-ylthiophene-2-carboxamide?
The InChIKey is MYKIKBHYLFBZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-11(2)13-6-9-22-16(13)17(19)18-12-4-5-14-15(10-12)21-8-3-7-20-14/h4-6,9-11H,3,7-8H2,1-2H3,(H,18,19).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propan-2-ylthiophene-2-carboxamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propan-2-ylthiophene-2-carboxamide has a molecular weight of 317.41 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propan-2-ylthiophene-2-carboxamide is sourced from PubChem (CID 60567376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).