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

C16H18N6OS — CID 97382266

IUPAC9-(thiophen-3-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
SMILESO=c1cc(Cn2cncn2)nc2n1CCCN(Cc1ccsc1)C2
InChIInChI=1S/C16H18N6OS/c23-16-6-14(8-21-12-17-11-18-21)19-15-9-20(3-1-4-22(15)16)7-13-2-5-24-10-13/h2,5-6,10-12H,1,3-4,7-9H2
InChIKeyFJKJBWJPVIGDQU-UHFFFAOYSA-N
MW342.43 g/mol
LogP1.35
Rot. Bonds4

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

9-(thiophen-3-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one (PubChem CID 97382266) has the molecular formula C16H18N6OS and a molecular weight of 342.43 g/mol. Its IUPAC name is 9-(thiophen-3-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one.

Molecular Properties

Compound Name9-(thiophen-3-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
PubChem CID97382266
Molecular FormulaC16H18N6OS
Molecular Weight342.43 g/mol
Exact Mass342.13
IUPAC Name9-(thiophen-3-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
SMILESO=c1cc(Cn2cncn2)nc2n1CCCN(Cc1ccsc1)C2
InChIInChI=1S/C16H18N6OS/c23-16-6-14(8-21-12-17-11-18-21)19-15-9-20(3-1-4-22(15)16)7-13-2-5-24-10-13/h2,5-6,10-12H,1,3-4,7-9H2
InChIKeyFJKJBWJPVIGDQU-UHFFFAOYSA-N
XLogP1.35
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

9-(thiophen-2-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
CID 97467726
9-[(5-methylfuran-2-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
CID 97382269
9-[(4-fluorophenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid
CID 118745312
8-[2-(1-hydroxycyclobutyl)acetyl]-2-(1,2,4-triazol-1-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one
CID 155870088
8-(3-methylsulfonylpropanoyl)-2-(1,2,4-triazol-1-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one
CID 131697080
1-(thiophen-3-ylmethyl)azetidine
CID 131087701
8-(6-ethylpyridine-3-carbonyl)-2-(1,2,4-triazol-1-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one;formic acid
CID 155870428
2-pyridin-4-yl-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 134793313
9-methyl-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 46631682
9-cyclopropylsulfonyl-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
CID 97382244
N-[[9-(cyclopropylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 118744635
1-[(2S,3aR,7aS)-5-(thiophen-3-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
CID 97460159

Frequently Asked Questions

What is the IUPAC name of 9-(thiophen-3-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
The IUPAC name of 9-(thiophen-3-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one (CID 97382266) is 9-(thiophen-3-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one.
What is the SMILES notation for 9-(thiophen-3-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
The canonical SMILES for 9-(thiophen-3-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one is O=c1cc(Cn2cncn2)nc2n1CCCN(Cc1ccsc1)C2.
What is the InChIKey of 9-(thiophen-3-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
The InChIKey is FJKJBWJPVIGDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6OS/c23-16-6-14(8-21-12-17-11-18-21)19-15-9-20(3-1-4-22(15)16)7-13-2-5-24-10-13/h2,5-6,10-12H,1,3-4,7-9H2.
What are the key properties of 9-(thiophen-3-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
9-(thiophen-3-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one has a molecular weight of 342.43 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(thiophen-3-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one is sourced from PubChem (CID 97382266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).