2-(imidazol-1-ylmethyl)-9-(thiophen-3-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one

C17H19N5OS — CID 97382250

IUPAC2-(imidazol-1-ylmethyl)-9-(thiophen-3-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
SMILESO=c1cc(Cn2ccnc2)nc2n1CCCN(Cc1ccsc1)C2
InChIInChI=1S/C17H19N5OS/c23-17-8-15(10-21-6-3-18-13-21)19-16-11-20(4-1-5-22(16)17)9-14-2-7-24-12-14/h2-3,6-8,12-13H,1,4-5,9-11H2
InChIKeyURQUIZQBAZCEFS-UHFFFAOYSA-N
MW341.44 g/mol
LogP1.96
Rot. Bonds4

About 2-(imidazol-1-ylmethyl)-9-(thiophen-3-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one

2-(imidazol-1-ylmethyl)-9-(thiophen-3-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one (PubChem CID 97382250) has the molecular formula C17H19N5OS and a molecular weight of 341.44 g/mol. Its IUPAC name is 2-(imidazol-1-ylmethyl)-9-(thiophen-3-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one.

Molecular Properties

Compound Name2-(imidazol-1-ylmethyl)-9-(thiophen-3-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
PubChem CID97382250
Molecular FormulaC17H19N5OS
Molecular Weight341.44 g/mol
Exact Mass341.13
IUPAC Name2-(imidazol-1-ylmethyl)-9-(thiophen-3-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
SMILESO=c1cc(Cn2ccnc2)nc2n1CCCN(Cc1ccsc1)C2
InChIInChI=1S/C17H19N5OS/c23-17-8-15(10-21-6-3-18-13-21)19-16-11-20(4-1-5-22(16)17)9-14-2-7-24-12-14/h2-3,6-8,12-13H,1,4-5,9-11H2
InChIKeyURQUIZQBAZCEFS-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

3-(1-Imidazol-1-ylpropan-2-yl)-1-methyl-1-(thiophen-3-ylmethyl)urea
CID 47253563
N-(1-imidazol-1-ylpropan-2-yl)-4-(thiophen-3-ylmethyl)piperazine-1-carboxamide
CID 53501483
[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
N-(2-imidazol-1-ylethyl)-4-(thiophen-3-ylmethyl)piperazine-1-carboxamide
CID 71894036
12-[(3-Methylimidazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
CID 92567636
12-[(3-Ethylimidazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
CID 92604733
2-(Imidazol-1-ylmethyl)-9-(thiophen-2-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
CID 97382248
2-(Imidazol-1-ylmethyl)-9-[(5-methylthiophen-2-yl)methyl]-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
CID 97382252
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-(2-imidazol-1-ylethyl)-3-sulfanyl-N-(thiophen-3-ylmethyl)propanamide
CID 177680687
12-[(3-Methylimidazol-4-yl)methyl]-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one;hydrochloride
CID 118741643

Frequently Asked Questions

What is the IUPAC name of 2-(imidazol-1-ylmethyl)-9-(thiophen-3-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
The IUPAC name of 2-(imidazol-1-ylmethyl)-9-(thiophen-3-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one (CID 97382250) is 2-(imidazol-1-ylmethyl)-9-(thiophen-3-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-3-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
The canonical SMILES for 2-(imidazol-1-ylmethyl)-9-(thiophen-3-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one is O=c1cc(Cn2ccnc2)nc2n1CCCN(Cc1ccsc1)C2.
What is the InChIKey of 2-(imidazol-1-ylmethyl)-9-(thiophen-3-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
The InChIKey is URQUIZQBAZCEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5OS/c23-17-8-15(10-21-6-3-18-13-21)19-16-11-20(4-1-5-22(16)17)9-14-2-7-24-12-14/h2-3,6-8,12-13H,1,4-5,9-11H2.
What are the key properties of 2-(imidazol-1-ylmethyl)-9-(thiophen-3-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
2-(imidazol-1-ylmethyl)-9-(thiophen-3-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-3-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one is sourced from PubChem (CID 97382250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).