N-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)phenyl]thiophene-2-carboxamide

C21H18N2O4S — CID 9453653

IUPACN-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCCO2)c1cccc(NC(=O)c2cccs2)c1
InChIInChI=1S/C21H18N2O4S/c24-20(22-16-7-8-17-18(13-16)27-10-3-9-26-17)14-4-1-5-15(12-14)23-21(25)19-6-2-11-28-19/h1-2,4-8,11-13H,3,9-10H2,(H,22,24)(H,23,25)
InChIKeyIDZGXMNWLGCDBP-UHFFFAOYSA-N
MW394.45 g/mol
LogP4.41
Rot. Bonds4

About N-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)phenyl]thiophene-2-carboxamide

N-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)phenyl]thiophene-2-carboxamide (PubChem CID 9453653) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)phenyl]thiophene-2-carboxamide
PubChem CID9453653
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC NameN-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCCO2)c1cccc(NC(=O)c2cccs2)c1
InChIInChI=1S/C21H18N2O4S/c24-20(22-16-7-8-17-18(13-16)27-10-3-9-26-17)14-4-1-5-15(12-14)23-21(25)19-6-2-11-28-19/h1-2,4-8,11-13H,3,9-10H2,(H,22,24)(H,23,25)
InChIKeyIDZGXMNWLGCDBP-UHFFFAOYSA-N
XLogP4.41
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(thiophen-2-ylsulfonylamino)benzamide
CID 46487765
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-fluorobenzamide
CID 26070603
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(dimethylamino)benzamide
CID 26070602
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-4-thiophen-2-ylbutanamide
CID 26712354
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-2-thiophen-2-ylacetamide
CID 94297417
N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906184
N-[4-(1,3-benzodioxol-5-ylamino)phenyl]thiophene-2-carboxamide
CID 112989143
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]thiophene-2-carboxamide
CID 6460151
N-(3-carbamothioylphenyl)thiophene-2-carboxamide
CID 24696686
N-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 22778473
N-[3-(1,3-dioxan-2-yl)phenyl]thiophene-2-carboxamide
CID 847833
3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(3-methylphenyl)benzene-1,3-dicarboxamide
CID 109056943

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)phenyl]thiophene-2-carboxamide (CID 9453653) is N-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)phenyl]thiophene-2-carboxamide is O=C(Nc1ccc2c(c1)OCCCO2)c1cccc(NC(=O)c2cccs2)c1.
What is the InChIKey of N-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)phenyl]thiophene-2-carboxamide?
The InChIKey is IDZGXMNWLGCDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S/c24-20(22-16-7-8-17-18(13-16)27-10-3-9-26-17)14-4-1-5-15(12-14)23-21(25)19-6-2-11-28-19/h1-2,4-8,11-13H,3,9-10H2,(H,22,24)(H,23,25).
What are the key properties of N-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)phenyl]thiophene-2-carboxamide?
N-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)phenyl]thiophene-2-carboxamide has a molecular weight of 394.45 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 9453653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).