1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-6-(thiadiazol-4-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one

C18H28N6O2S — CID 75111657

IUPAC1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-6-(thiadiazol-4-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
SMILESCN1C(CCC(=O)N2CCCC2)CNC(=O)C2C1CCN2Cc1csnn1
InChIInChI=1S/C18H28N6O2S/c1-22-14(4-5-16(25)23-7-2-3-8-23)10-19-18(26)17-15(22)6-9-24(17)11-13-12-27-21-20-13/h12,14-15,17H,2-11H2,1H3,(H,19,26)
InChIKeySDYLAUCJQCMFEI-UHFFFAOYSA-N
MW392.53 g/mol
LogP0.31
Rot. Bonds5

About 1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-6-(thiadiazol-4-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one

1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-6-(thiadiazol-4-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one (PubChem CID 75111657) has the molecular formula C18H28N6O2S and a molecular weight of 392.53 g/mol. Its IUPAC name is 1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-6-(thiadiazol-4-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-6-(thiadiazol-4-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
PubChem CID75111657
Molecular FormulaC18H28N6O2S
Molecular Weight392.53 g/mol
Exact Mass392.20
IUPAC Name1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-6-(thiadiazol-4-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
SMILESCN1C(CCC(=O)N2CCCC2)CNC(=O)C2C1CCN2Cc1csnn1
InChIInChI=1S/C18H28N6O2S/c1-22-14(4-5-16(25)23-7-2-3-8-23)10-19-18(26)17-15(22)6-9-24(17)11-13-12-27-21-20-13/h12,14-15,17H,2-11H2,1H3,(H,19,26)
InChIKeySDYLAUCJQCMFEI-UHFFFAOYSA-N
XLogP0.31
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-6-(thiadiazol-4-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one 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

2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-methyl-6-(thiadiazol-4-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 75111680
3-[(2S,5aS,8aS)-1-methyl-5-oxo-6-(thiadiazol-4-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 162796476
N-(furan-2-ylmethyl)-3-[1-methyl-5-oxo-6-(thiadiazol-4-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanamide
CID 75111636
(2S,5aS,8aR)-6-[(4-fluorophenyl)methyl]-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45360861
4-[[(2S,5aS,8aS)-1-methyl-5-oxo-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-6-yl]methyl]benzoic acid
CID 163139779
N-[(4-methoxyphenyl)methyl]-3-[1-methyl-5-oxo-6-(thiadiazol-4-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanamide
CID 75111726
(2S,5aS,8aS)-6-[(3-chlorophenyl)methyl]-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 162799051
(2S,5aS,8aS)-1-methyl-6-[(4-methylphenyl)methyl]-2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 162796510
4-[[(2R,5aR,8aR)-1-methyl-2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-6-yl]methyl]benzoic acid
CID 162806976
2-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-1-methyl-6-(thiophen-2-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 75111970
(2S,5aS,8aR)-6-[(4-fluorophenyl)methyl]-1-methyl-2-(3-morpholin-4-yl-3-oxopropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45360784
(2R,5aR,8aR)-6-[[4-(dimethylamino)phenyl]methyl]-1-methyl-2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 163147073

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-6-(thiadiazol-4-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one?
The IUPAC name of 1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-6-(thiadiazol-4-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one (CID 75111657) is 1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-6-(thiadiazol-4-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one.
What is the SMILES notation for 1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-6-(thiadiazol-4-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one?
The canonical SMILES for 1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-6-(thiadiazol-4-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one is CN1C(CCC(=O)N2CCCC2)CNC(=O)C2C1CCN2Cc1csnn1.
What is the InChIKey of 1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-6-(thiadiazol-4-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one?
The InChIKey is SDYLAUCJQCMFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O2S/c1-22-14(4-5-16(25)23-7-2-3-8-23)10-19-18(26)17-15(22)6-9-24(17)11-13-12-27-21-20-13/h12,14-15,17H,2-11H2,1H3,(H,19,26).
What are the key properties of 1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-6-(thiadiazol-4-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one?
1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-6-(thiadiazol-4-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one has a molecular weight of 392.53 g/mol, XLogP of 0.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-6-(thiadiazol-4-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one is sourced from PubChem (CID 75111657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).