2-benzyl-8-(thiophene-2-carbonyl)-3,6,7,9,10,10a-hexahydropyrazino[1,2-d][1,4]diazepine-1,4-dione;hydrochloride

C20H22ClN3O3S — CID 146064906

IUPAC2-benzyl-8-(thiophene-2-carbonyl)-3,6,7,9,10,10a-hexahydropyrazino[1,2-d][1,4]diazepine-1,4-dione;hydrochloride
SMILESCl.O=C(c1cccs1)N1CCC2C(=O)N(Cc3ccccc3)CC(=O)N2CC1
InChIInChI=1S/C20H21N3O3S.ClH/c24-18-14-22(13-15-5-2-1-3-6-15)19(25)16-8-9-21(10-11-23(16)18)20(26)17-7-4-12-27-17;/h1-7,12,16H,8-11,13-14H2;1H
InChIKeyWWGPVVFCYICSEU-UHFFFAOYSA-N
MW419.93 g/mol
LogP2.26
Rot. Bonds3

About 2-benzyl-8-(thiophene-2-carbonyl)-3,6,7,9,10,10a-hexahydropyrazino[1,2-d][1,4]diazepine-1,4-dione;hydrochloride

2-benzyl-8-(thiophene-2-carbonyl)-3,6,7,9,10,10a-hexahydropyrazino[1,2-d][1,4]diazepine-1,4-dione;hydrochloride (PubChem CID 146064906) has the molecular formula C20H22ClN3O3S and a molecular weight of 419.93 g/mol. Its IUPAC name is 2-benzyl-8-(thiophene-2-carbonyl)-3,6,7,9,10,10a-hexahydropyrazino[1,2-d][1,4]diazepine-1,4-dione;hydrochloride.

Molecular Properties

Compound Name2-benzyl-8-(thiophene-2-carbonyl)-3,6,7,9,10,10a-hexahydropyrazino[1,2-d][1,4]diazepine-1,4-dione;hydrochloride
PubChem CID146064906
Molecular FormulaC20H22ClN3O3S
Molecular Weight419.93 g/mol
Exact Mass419.11
IUPAC Name2-benzyl-8-(thiophene-2-carbonyl)-3,6,7,9,10,10a-hexahydropyrazino[1,2-d][1,4]diazepine-1,4-dione;hydrochloride
SMILESCl.O=C(c1cccs1)N1CCC2C(=O)N(Cc3ccccc3)CC(=O)N2CC1
InChIInChI=1S/C20H21N3O3S.ClH/c24-18-14-22(13-15-5-2-1-3-6-15)19(25)16-8-9-21(10-11-23(16)18)20(26)17-7-4-12-27-17;/h1-7,12,16H,8-11,13-14H2;1H
InChIKeyWWGPVVFCYICSEU-UHFFFAOYSA-N
XLogP2.26
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-benzyl-8-(thiophene-2-carbonyl)-3,6,7,9,10,10a-hexahydropyrazino[1,2-d][1,4]diazepine-1,4-dione;hydrochloride with MolForge

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Related Compounds

1-benzyl-4-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108546308
(7R,9aR)-7-benzyl-2-(thiophene-2-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56856006
(5S)-5-benzyl-3-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]imidazolidine-2,4-dione
CID 41215552
(3-benzylpyrrolidin-1-yl)-thiophen-2-ylmethanone
CID 110874320
1-(thiophene-2-carbonyl)piperidine-4-carboxylic acid
CID 760311
(6S)-6-benzyl-4-[1-(thiophene-2-carbonyl)piperidin-4-yl]piperazin-2-one
CID 137337165
4-[(3-fluorophenyl)methyl]-1-(thiophene-2-carbonyl)-1,4-diazepan-5-one
CID 26342463
N-benzyl-N-propan-2-yl-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 17224062
[4-(2-phenylethyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
CID 7162031
[4-(2-hydroxyethyl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 121200642
[4-(aminomethyl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 28706738
ethane;(4-methylpiperidin-1-yl)-thiophen-2-ylmethanone
CID 142506623

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-8-(thiophene-2-carbonyl)-3,6,7,9,10,10a-hexahydropyrazino[1,2-d][1,4]diazepine-1,4-dione;hydrochloride?
The IUPAC name of 2-benzyl-8-(thiophene-2-carbonyl)-3,6,7,9,10,10a-hexahydropyrazino[1,2-d][1,4]diazepine-1,4-dione;hydrochloride (CID 146064906) is 2-benzyl-8-(thiophene-2-carbonyl)-3,6,7,9,10,10a-hexahydropyrazino[1,2-d][1,4]diazepine-1,4-dione;hydrochloride.
What is the SMILES notation for 2-benzyl-8-(thiophene-2-carbonyl)-3,6,7,9,10,10a-hexahydropyrazino[1,2-d][1,4]diazepine-1,4-dione;hydrochloride?
The canonical SMILES for 2-benzyl-8-(thiophene-2-carbonyl)-3,6,7,9,10,10a-hexahydropyrazino[1,2-d][1,4]diazepine-1,4-dione;hydrochloride is Cl.O=C(c1cccs1)N1CCC2C(=O)N(Cc3ccccc3)CC(=O)N2CC1.
What is the InChIKey of 2-benzyl-8-(thiophene-2-carbonyl)-3,6,7,9,10,10a-hexahydropyrazino[1,2-d][1,4]diazepine-1,4-dione;hydrochloride?
The InChIKey is WWGPVVFCYICSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S.ClH/c24-18-14-22(13-15-5-2-1-3-6-15)19(25)16-8-9-21(10-11-23(16)18)20(26)17-7-4-12-27-17;/h1-7,12,16H,8-11,13-14H2;1H.
What are the key properties of 2-benzyl-8-(thiophene-2-carbonyl)-3,6,7,9,10,10a-hexahydropyrazino[1,2-d][1,4]diazepine-1,4-dione;hydrochloride?
2-benzyl-8-(thiophene-2-carbonyl)-3,6,7,9,10,10a-hexahydropyrazino[1,2-d][1,4]diazepine-1,4-dione;hydrochloride has a molecular weight of 419.93 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-8-(thiophene-2-carbonyl)-3,6,7,9,10,10a-hexahydropyrazino[1,2-d][1,4]diazepine-1,4-dione;hydrochloride is sourced from PubChem (CID 146064906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).