N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide

C19H23N3O3S — CID 72937606

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)N1CCCN(Cc2cccs2)CC1
InChIInChI=1S/C19H23N3O3S/c23-19(20-15-4-5-17-18(13-15)25-11-10-24-17)22-7-2-6-21(8-9-22)14-16-3-1-12-26-16/h1,3-5,12-13H,2,6-11,14H2,(H,20,23)
InChIKeyMWSIZHLCRUBISX-UHFFFAOYSA-N
MW373.48 g/mol
LogP3.26
Rot. Bonds3

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide (PubChem CID 72937606) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide
PubChem CID72937606
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)N1CCCN(Cc2cccs2)CC1
InChIInChI=1S/C19H23N3O3S/c23-19(20-15-4-5-17-18(13-15)25-11-10-24-17)22-7-2-6-21(8-9-22)14-16-3-1-12-26-16/h1,3-5,12-13H,2,6-11,14H2,(H,20,23)
InChIKeyMWSIZHLCRUBISX-UHFFFAOYSA-N
XLogP3.26
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide (CID 72937606) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide is O=C(Nc1ccc2c(c1)OCCO2)N1CCCN(Cc2cccs2)CC1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide?
The InChIKey is MWSIZHLCRUBISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S/c23-19(20-15-4-5-17-18(13-15)25-11-10-24-17)22-7-2-6-21(8-9-22)14-16-3-1-12-26-16/h1,3-5,12-13H,2,6-11,14H2,(H,20,23).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide has a molecular weight of 373.48 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 72937606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).