N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-(oxolan-2-yl)thiophene-2-carboxamide

C19H21NO4S — CID 72902804

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-(oxolan-2-yl)thiophene-2-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCCCO2)c1ccc(C2CCCO2)s1
InChIInChI=1S/C19H21NO4S/c21-19(18-7-6-17(25-18)15-3-1-8-23-15)20-12-13-4-5-14-16(11-13)24-10-2-9-22-14/h4-7,11,15H,1-3,8-10,12H2,(H,20,21)
InChIKeyYMRGNALFBQVMSV-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.69
Rot. Bonds4

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-(oxolan-2-yl)thiophene-2-carboxamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-(oxolan-2-yl)thiophene-2-carboxamide (PubChem CID 72902804) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-(oxolan-2-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-(oxolan-2-yl)thiophene-2-carboxamide
PubChem CID72902804
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-(oxolan-2-yl)thiophene-2-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCCCO2)c1ccc(C2CCCO2)s1
InChIInChI=1S/C19H21NO4S/c21-19(18-7-6-17(25-18)15-3-1-8-23-15)20-12-13-4-5-14-16(11-13)24-10-2-9-22-14/h4-7,11,15H,1-3,8-10,12H2,(H,20,21)
InChIKeyYMRGNALFBQVMSV-UHFFFAOYSA-N
XLogP3.69
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3,4-difluorophenyl)methyl]-5-[(2R)-oxolan-2-yl]thiophene-2-carboxamide
CID 97141233
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-5-(oxolan-2-yl)thiophene-2-carboxamide
CID 50966435
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
CID 74250771
3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylurea
CID 66502369
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 131919805
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-hydroxyacetamide
CID 115139805
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidine-4-carboxamide
CID 98037542
N-[2-[[5-[(2S)-oxolan-2-yl]thiophene-2-carbonyl]amino]ethyl]pyridine-3-carboxamide
CID 97141444
N-[2-(5-methylfuran-2-yl)ethyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
CID 72886191
N-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-[(2S)-oxolan-2-yl]thiophene-2-carboxamide
CID 97126378
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3,4-dimethoxybenzamide
CID 110780516
N-[(4-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 27259757

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-(oxolan-2-yl)thiophene-2-carboxamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-(oxolan-2-yl)thiophene-2-carboxamide (CID 72902804) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-(oxolan-2-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-(oxolan-2-yl)thiophene-2-carboxamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-(oxolan-2-yl)thiophene-2-carboxamide is O=C(NCc1ccc2c(c1)OCCCO2)c1ccc(C2CCCO2)s1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-(oxolan-2-yl)thiophene-2-carboxamide?
The InChIKey is YMRGNALFBQVMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c21-19(18-7-6-17(25-18)15-3-1-8-23-15)20-12-13-4-5-14-16(11-13)24-10-2-9-22-14/h4-7,11,15H,1-3,8-10,12H2,(H,20,21).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-(oxolan-2-yl)thiophene-2-carboxamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-(oxolan-2-yl)thiophene-2-carboxamide has a molecular weight of 359.45 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-(oxolan-2-yl)thiophene-2-carboxamide is sourced from PubChem (CID 72902804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).