3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride

C17H25ClN2O3S — CID 119512211

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride
SMILESCl.O=C(CCSc1ccc2c(c1)OCCCO2)NCC1CCCN1
InChIInChI=1S/C17H24N2O3S.ClH/c20-17(19-12-13-3-1-7-18-13)6-10-23-14-4-5-15-16(11-14)22-9-2-8-21-15;/h4-5,11,13,18H,1-3,6-10,12H2,(H,19,20);1H
InChIKeyKXRBGQKUDGVGLR-UHFFFAOYSA-N
MW372.92 g/mol
LogP2.62
Rot. Bonds6

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride (PubChem CID 119512211) has the molecular formula C17H25ClN2O3S and a molecular weight of 372.92 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride
PubChem CID119512211
Molecular FormulaC17H25ClN2O3S
Molecular Weight372.92 g/mol
Exact Mass372.13
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride
SMILESCl.O=C(CCSc1ccc2c(c1)OCCCO2)NCC1CCCN1
InChIInChI=1S/C17H24N2O3S.ClH/c20-17(19-12-13-3-1-7-18-13)6-10-23-14-4-5-15-16(11-14)22-9-2-8-21-15;/h4-5,11,13,18H,1-3,6-10,12H2,(H,19,20);1H
InChIKeyKXRBGQKUDGVGLR-UHFFFAOYSA-N
XLogP2.62
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.92
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride 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

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-piperidin-4-ylpropanamide;hydrochloride
CID 119388063
3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoylamino]propanoic acid
CID 119351117
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)piperidine
CID 115480065
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 119401910
N-[2-(4-aminophenyl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 119548831
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-pyrrolidin-3-ylpropanamide
CID 119452447
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(ethylamino)ethyl]propanamide;hydrochloride
CID 119507617
N-(2-amino-1-cyclopropylethyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 119615217
N-(2-amino-2-methylpropyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 119628774
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(ethylamino)ethyl]propanamide
CID 119507618
N-(2-amino-2-ethylbutyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide;hydrochloride
CID 119642254
N-(4-aminocyclohexyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide;hydrochloride
CID 119477281

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride (CID 119512211) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride is Cl.O=C(CCSc1ccc2c(c1)OCCCO2)NCC1CCCN1.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride?
The InChIKey is KXRBGQKUDGVGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S.ClH/c20-17(19-12-13-3-1-7-18-13)6-10-23-14-4-5-15-16(11-14)22-9-2-8-21-15;/h4-5,11,13,18H,1-3,6-10,12H2,(H,19,20);1H.
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride has a molecular weight of 372.92 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride is sourced from PubChem (CID 119512211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).