[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(3-methylthiophen-2-yl)methanone

C16H22N4OS — CID 97390178

IUPAC[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)N1CCc2ncc(CN(C)C)n2CC1
InChIInChI=1S/C16H22N4OS/c1-12-5-9-22-15(12)16(21)19-6-4-14-17-10-13(11-18(2)3)20(14)8-7-19/h5,9-10H,4,6-8,11H2,1-3H3
InChIKeyQBORPUJGHGDHKQ-UHFFFAOYSA-N
MW318.45 g/mol
LogP2.01
Rot. Bonds3

About [3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(3-methylthiophen-2-yl)methanone

[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(3-methylthiophen-2-yl)methanone (PubChem CID 97390178) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is [3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(3-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(3-methylthiophen-2-yl)methanone
PubChem CID97390178
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)N1CCc2ncc(CN(C)C)n2CC1
InChIInChI=1S/C16H22N4OS/c1-12-5-9-22-15(12)16(21)19-6-4-14-17-10-13(11-18(2)3)20(14)8-7-19/h5,9-10H,4,6-8,11H2,1-3H3
InChIKeyQBORPUJGHGDHKQ-UHFFFAOYSA-N
XLogP2.01
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(3-methylthiophen-2-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(3-methylthiophen-2-yl)methanone?
The IUPAC name of [3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(3-methylthiophen-2-yl)methanone (CID 97390178) is [3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(3-methylthiophen-2-yl)methanone.
What is the SMILES notation for [3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(3-methylthiophen-2-yl)methanone?
The canonical SMILES for [3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(3-methylthiophen-2-yl)methanone is Cc1ccsc1C(=O)N1CCc2ncc(CN(C)C)n2CC1.
What is the InChIKey of [3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(3-methylthiophen-2-yl)methanone?
The InChIKey is QBORPUJGHGDHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-12-5-9-22-15(12)16(21)19-6-4-14-17-10-13(11-18(2)3)20(14)8-7-19/h5,9-10H,4,6-8,11H2,1-3H3.
What are the key properties of [3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(3-methylthiophen-2-yl)methanone?
[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(3-methylthiophen-2-yl)methanone has a molecular weight of 318.45 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(3-methylthiophen-2-yl)methanone is sourced from PubChem (CID 97390178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).