9-(5-chlorothiophen-2-yl)-3-(3,3-dimethylbutanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione

C22H24ClN3O3S — CID 67499023

IUPAC9-(5-chlorothiophen-2-yl)-3-(3,3-dimethylbutanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
SMILESCC(C)(C)CC(=O)N1CCN2C(=O)c3cc(-c4ccc(Cl)s4)ccc3NC(=O)C2C1
InChIInChI=1S/C22H24ClN3O3S/c1-22(2,3)11-19(27)25-8-9-26-16(12-25)20(28)24-15-5-4-13(10-14(15)21(26)29)17-6-7-18(23)30-17/h4-7,10,16H,8-9,11-12H2,1-3H3,(H,24,28)
InChIKeyYERFIDHKBWNMCZ-UHFFFAOYSA-N
MW445.97 g/mol
LogP4.11
Rot. Bonds2

About 9-(5-chlorothiophen-2-yl)-3-(3,3-dimethylbutanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione

9-(5-chlorothiophen-2-yl)-3-(3,3-dimethylbutanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (PubChem CID 67499023) has the molecular formula C22H24ClN3O3S and a molecular weight of 445.97 g/mol. Its IUPAC name is 9-(5-chlorothiophen-2-yl)-3-(3,3-dimethylbutanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione.

Molecular Properties

Compound Name9-(5-chlorothiophen-2-yl)-3-(3,3-dimethylbutanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
PubChem CID67499023
Molecular FormulaC22H24ClN3O3S
Molecular Weight445.97 g/mol
Exact Mass445.12
IUPAC Name9-(5-chlorothiophen-2-yl)-3-(3,3-dimethylbutanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
SMILESCC(C)(C)CC(=O)N1CCN2C(=O)c3cc(-c4ccc(Cl)s4)ccc3NC(=O)C2C1
InChIInChI=1S/C22H24ClN3O3S/c1-22(2,3)11-19(27)25-8-9-26-16(12-25)20(28)24-15-5-4-13(10-14(15)21(26)29)17-6-7-18(23)30-17/h4-7,10,16H,8-9,11-12H2,1-3H3,(H,24,28)
InChIKeyYERFIDHKBWNMCZ-UHFFFAOYSA-N
XLogP4.11
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.97
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 9-(5-chlorothiophen-2-yl)-3-(3,3-dimethylbutanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione with MolForge

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Related Compounds

5-chloro-N-(2-(4-(2-oxopyridin-1(2H)-yl)benzamido)ethyl)thiophene-2-carboxamide
CID 10250490
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CID 18376888
5-chloro-N-((1R,2S)-2-(4-(2-oxopiperidin-1-yl)benzamido)cyclopentyl)thiophene-2-carboxamide
CID 11351302
5-chloro-N-(1-(4-(2-oxopyridin-1(2H)-yl)benzamido)propan-2-yl)thiophene-2-carboxamide
CID 44432470
5-chloro-N-(2-(4-(2-oxopyridin-1(2H)-yl)benzamido)propyl)thiophene-2-carboxamide
CID 44432472
N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 9145543
5-chloro-N-(2-methyl-1-(4-(2-oxopyridin-1(2H)-yl)benzamido)propan-2-yl)thiophene-2-carboxamide
CID 44432471
5-chloro-N-(2-methyl-2-(4-(2-oxopyridin-1(2H)-yl)benzamido)propyl)thiophene-2-carboxamide
CID 44432473
N-(2-{[(5-Chlorothiophen-2-yl)carbonylamino]methyl}phenyl)-1-isopropylpiperidine-4-carboxamide
CID 53322388
N-[5-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-2-methylphenyl]-5-(2-chlorophenyl)thiophene-2-carboxamide
CID 155549123
N-[5-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]-2-methylphenyl]-5-(2-chlorophenyl)thiophene-2-carboxamide
CID 155557307
5-(2-chlorophenyl)-N-[5-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]carbamoyl]-2-methylphenyl]thiophene-2-carboxamide
CID 155567574

Frequently Asked Questions

What is the IUPAC name of 9-(5-chlorothiophen-2-yl)-3-(3,3-dimethylbutanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The IUPAC name of 9-(5-chlorothiophen-2-yl)-3-(3,3-dimethylbutanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (CID 67499023) is 9-(5-chlorothiophen-2-yl)-3-(3,3-dimethylbutanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione.
What is the SMILES notation for 9-(5-chlorothiophen-2-yl)-3-(3,3-dimethylbutanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The canonical SMILES for 9-(5-chlorothiophen-2-yl)-3-(3,3-dimethylbutanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione is CC(C)(C)CC(=O)N1CCN2C(=O)c3cc(-c4ccc(Cl)s4)ccc3NC(=O)C2C1.
What is the InChIKey of 9-(5-chlorothiophen-2-yl)-3-(3,3-dimethylbutanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The InChIKey is YERFIDHKBWNMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3S/c1-22(2,3)11-19(27)25-8-9-26-16(12-25)20(28)24-15-5-4-13(10-14(15)21(26)29)17-6-7-18(23)30-17/h4-7,10,16H,8-9,11-12H2,1-3H3,(H,24,28).
What are the key properties of 9-(5-chlorothiophen-2-yl)-3-(3,3-dimethylbutanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
9-(5-chlorothiophen-2-yl)-3-(3,3-dimethylbutanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione has a molecular weight of 445.97 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-chlorothiophen-2-yl)-3-(3,3-dimethylbutanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione is sourced from PubChem (CID 67499023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).