3-(1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl)-N-(thiophen-2-ylmethyl)propanamide

C16H24N4O2S — CID 75111789

IUPAC3-(1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl)-N-(thiophen-2-ylmethyl)propanamide
SMILESCN1C(CCC(=O)NCc2cccs2)CNC(=O)C2NCCC21
InChIInChI=1S/C16H24N4O2S/c1-20-11(9-19-16(22)15-13(20)6-7-17-15)4-5-14(21)18-10-12-3-2-8-23-12/h2-3,8,11,13,15,17H,4-7,9-10H2,1H3,(H,18,21)(H,19,22)
InChIKeyJNHWHXJFEGEKFE-UHFFFAOYSA-N
MW336.46 g/mol
LogP0.31
Rot. Bonds5

About 3-(1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl)-N-(thiophen-2-ylmethyl)propanamide

3-(1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl)-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 75111789) has the molecular formula C16H24N4O2S and a molecular weight of 336.46 g/mol. Its IUPAC name is 3-(1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl)-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl)-N-(thiophen-2-ylmethyl)propanamide
PubChem CID75111789
Molecular FormulaC16H24N4O2S
Molecular Weight336.46 g/mol
Exact Mass336.16
IUPAC Name3-(1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl)-N-(thiophen-2-ylmethyl)propanamide
SMILESCN1C(CCC(=O)NCc2cccs2)CNC(=O)C2NCCC21
InChIInChI=1S/C16H24N4O2S/c1-20-11(9-19-16(22)15-13(20)6-7-17-15)4-5-14(21)18-10-12-3-2-8-23-12/h2-3,8,11,13,15,17H,4-7,9-10H2,1H3,(H,18,21)(H,19,22)
InChIKeyJNHWHXJFEGEKFE-UHFFFAOYSA-N
XLogP0.31
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-(1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl)-N-(thiophen-2-ylmethyl)propanamide with MolForge

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Related Compounds

3-[(2S,5aS,8aR)-1-methyl-5-oxo-6-(thiophen-2-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(thiophen-2-ylmethyl)propanamide
CID 45361015
3-[(2S,5aS,8aR)-6-(cyclopropylmethyl)-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(thiophen-2-ylmethyl)propanamide
CID 45361023
3-[(2S,5aS,8aS)-1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 162799031
3-[(2S,5aS,8aR)-1-methyl-6-[(1-methylbenzimidazol-2-yl)methyl]-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(thiophen-2-ylmethyl)propanamide
CID 45361027
3-[(4R,7S,8aS)-7-[(4-fluorophenyl)sulfonylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide
CID 25339188
3-[(4R,7S,8aS)-1-oxo-7-(thiophen-2-ylsulfonylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide
CID 25339186
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
3-[7-[(4-methoxyphenyl)carbamothioylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide
CID 74508841
3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 53298046
3-[(2S,5aS,8aR)-6-[(4-hydroxyphenyl)methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-benzylpropanamide
CID 45360958
N-(furan-2-ylmethyl)-3-[1-methyl-6-[(1-methylindol-3-yl)methyl]-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanamide
CID 75111618
2-(3-methylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 65448842

Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl)-N-(thiophen-2-ylmethyl)propanamide?
The IUPAC name of 3-(1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl)-N-(thiophen-2-ylmethyl)propanamide (CID 75111789) is 3-(1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl)-N-(thiophen-2-ylmethyl)propanamide.
What is the SMILES notation for 3-(1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl)-N-(thiophen-2-ylmethyl)propanamide?
The canonical SMILES for 3-(1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl)-N-(thiophen-2-ylmethyl)propanamide is CN1C(CCC(=O)NCc2cccs2)CNC(=O)C2NCCC21.
What is the InChIKey of 3-(1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl)-N-(thiophen-2-ylmethyl)propanamide?
The InChIKey is JNHWHXJFEGEKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2S/c1-20-11(9-19-16(22)15-13(20)6-7-17-15)4-5-14(21)18-10-12-3-2-8-23-12/h2-3,8,11,13,15,17H,4-7,9-10H2,1H3,(H,18,21)(H,19,22).
What are the key properties of 3-(1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl)-N-(thiophen-2-ylmethyl)propanamide?
3-(1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl)-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 336.46 g/mol, XLogP of 0.31, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl)-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 75111789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).