2-(imidazol-1-ylmethyl)-9-(thiophen-2-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one

C17H19N5OS — CID 97382248

IUPAC2-(imidazol-1-ylmethyl)-9-(thiophen-2-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
SMILESO=c1cc(Cn2ccnc2)nc2n1CCCN(Cc1cccs1)C2
InChIInChI=1S/C17H19N5OS/c23-17-9-14(10-21-7-4-18-13-21)19-16-12-20(5-2-6-22(16)17)11-15-3-1-8-24-15/h1,3-4,7-9,13H,2,5-6,10-12H2
InChIKeyLDIRWDJYLZGWGB-UHFFFAOYSA-N
MW341.44 g/mol
LogP1.96
Rot. Bonds4

About 2-(imidazol-1-ylmethyl)-9-(thiophen-2-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one

2-(imidazol-1-ylmethyl)-9-(thiophen-2-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one (PubChem CID 97382248) has the molecular formula C17H19N5OS and a molecular weight of 341.44 g/mol. Its IUPAC name is 2-(imidazol-1-ylmethyl)-9-(thiophen-2-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one.

Molecular Properties

Compound Name2-(imidazol-1-ylmethyl)-9-(thiophen-2-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
PubChem CID97382248
Molecular FormulaC17H19N5OS
Molecular Weight341.44 g/mol
Exact Mass341.13
IUPAC Name2-(imidazol-1-ylmethyl)-9-(thiophen-2-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
SMILESO=c1cc(Cn2ccnc2)nc2n1CCCN(Cc1cccs1)C2
InChIInChI=1S/C17H19N5OS/c23-17-9-14(10-21-7-4-18-13-21)19-16-12-20(5-2-6-22(16)17)11-15-3-1-8-24-15/h1,3-4,7-9,13H,2,5-6,10-12H2
InChIKeyLDIRWDJYLZGWGB-UHFFFAOYSA-N
XLogP1.96
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(1H-imidazol-1-yl)butyl]-2-thiophenecarboxamide
CID 13371093
N-[3-(1H-imidazol-1-yl)propyl]-2-thiophenecarboxamide
CID 2842773
N-(2-imidazol-1-ylethyl)-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 45830130
N-(2-imidazol-1-ylethyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide
CID 51083644
N-(1-imidazol-1-ylpropan-2-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide
CID 51084841
(4-((2-methyl-1H-imidazol-1-yl)methyl)piperidin-1-yl)(thiophen-2-yl)methanone
CID 52992571
N-(1-imidazol-1-ylpropan-2-yl)-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 53499624
2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-N-(thiophen-2-ylmethyl)propanamide
CID 53555907
2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 53566727
[4-[(1-Ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(3-ethylthiophen-2-yl)methanone
CID 53591769
[4-[(1-Ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(5-ethylthiophen-2-yl)methanone
CID 53591773
1-[4-[(1-Ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(5-methylthiophen-2-yl)ethanone
CID 53600504

Frequently Asked Questions

What is the IUPAC name of 2-(imidazol-1-ylmethyl)-9-(thiophen-2-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
The IUPAC name of 2-(imidazol-1-ylmethyl)-9-(thiophen-2-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one (CID 97382248) is 2-(imidazol-1-ylmethyl)-9-(thiophen-2-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one.
What is the SMILES notation for 2-(imidazol-1-ylmethyl)-9-(thiophen-2-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
The canonical SMILES for 2-(imidazol-1-ylmethyl)-9-(thiophen-2-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one is O=c1cc(Cn2ccnc2)nc2n1CCCN(Cc1cccs1)C2.
What is the InChIKey of 2-(imidazol-1-ylmethyl)-9-(thiophen-2-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
The InChIKey is LDIRWDJYLZGWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5OS/c23-17-9-14(10-21-7-4-18-13-21)19-16-12-20(5-2-6-22(16)17)11-15-3-1-8-24-15/h1,3-4,7-9,13H,2,5-6,10-12H2.
What are the key properties of 2-(imidazol-1-ylmethyl)-9-(thiophen-2-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
2-(imidazol-1-ylmethyl)-9-(thiophen-2-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one has a molecular weight of 341.44 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(imidazol-1-ylmethyl)-9-(thiophen-2-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one is sourced from PubChem (CID 97382248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).