1-[[8-(thiophene-3-carbonyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one

C17H20N4O2S — CID 131659045

IUPAC1-[[8-(thiophene-3-carbonyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1CC1CN(C(=O)c2ccsc2)Cc2nccn2C1
InChIInChI=1S/C17H20N4O2S/c22-16-2-1-5-20(16)9-13-8-19-6-4-18-15(19)11-21(10-13)17(23)14-3-7-24-12-14/h3-4,6-7,12-13H,1-2,5,8-11H2
InChIKeyQZZQXPNJEJXUND-UHFFFAOYSA-N
MW344.44 g/mol
LogP1.84
Rot. Bonds3

About 1-[[8-(thiophene-3-carbonyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one

1-[[8-(thiophene-3-carbonyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one (PubChem CID 131659045) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is 1-[[8-(thiophene-3-carbonyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[8-(thiophene-3-carbonyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one
PubChem CID131659045
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name1-[[8-(thiophene-3-carbonyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1CC1CN(C(=O)c2ccsc2)Cc2nccn2C1
InChIInChI=1S/C17H20N4O2S/c22-16-2-1-5-20(16)9-13-8-19-6-4-18-15(19)11-21(10-13)17(23)14-3-7-24-12-14/h3-4,6-7,12-13H,1-2,5,8-11H2
InChIKeyQZZQXPNJEJXUND-UHFFFAOYSA-N
XLogP1.84
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[[8-(thiophene-3-carbonyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one with MolForge

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Related Compounds

[4-[(1-Ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 53588648
[3-(2-Propan-2-ylimidazol-1-yl)piperidin-1-yl]-thiophen-3-ylmethanone
CID 53618962
2-(Imidazol-1-ylmethyl)-9-(thiophen-3-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
CID 97382250
Thiophen-3-yl-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone
CID 97467140
2-[[8-(Thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one
CID 118745472
N-[[(3R)-1-[(1-propan-2-ylimidazol-2-yl)methyl]pyrrolidin-3-yl]methyl]thiophene-3-carboxamide
CID 95216579
2-[[8-(Thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid
CID 118745471
N-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-4-oxobutyl]thiophene-3-carboxamide
CID 38342814
N-[4-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]-4-oxobutyl]thiophene-3-carboxamide
CID 56453328
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-methylthiophene-3-carboxamide
CID 60417739
[3-[[Methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155827156
[3-[(Dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155836251

Frequently Asked Questions

What is the IUPAC name of 1-[[8-(thiophene-3-carbonyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[8-(thiophene-3-carbonyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one (CID 131659045) is 1-[[8-(thiophene-3-carbonyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[8-(thiophene-3-carbonyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[8-(thiophene-3-carbonyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one is O=C1CCCN1CC1CN(C(=O)c2ccsc2)Cc2nccn2C1.
What is the InChIKey of 1-[[8-(thiophene-3-carbonyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one?
The InChIKey is QZZQXPNJEJXUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S/c22-16-2-1-5-20(16)9-13-8-19-6-4-18-15(19)11-21(10-13)17(23)14-3-7-24-12-14/h3-4,6-7,12-13H,1-2,5,8-11H2.
What are the key properties of 1-[[8-(thiophene-3-carbonyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one?
1-[[8-(thiophene-3-carbonyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one has a molecular weight of 344.44 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[8-(thiophene-3-carbonyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 131659045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).