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

C16H22N4OS — CID 97466952

IUPAC1-[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-2-thiophen-3-ylethanone
SMILESCN(C)Cc1cnc2n1CCN(C(=O)Cc1ccsc1)CC2
InChIInChI=1S/C16H22N4OS/c1-18(2)11-14-10-17-15-3-5-19(6-7-20(14)15)16(21)9-13-4-8-22-12-13/h4,8,10,12H,3,5-7,9,11H2,1-2H3
InChIKeyHPNPLNYMZHDRSC-UHFFFAOYSA-N
MW318.45 g/mol
LogP1.63
Rot. Bonds4

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

1-[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-2-thiophen-3-ylethanone (PubChem CID 97466952) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is 1-[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-2-thiophen-3-ylethanone
PubChem CID97466952
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name1-[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-2-thiophen-3-ylethanone
SMILESCN(C)Cc1cnc2n1CCN(C(=O)Cc1ccsc1)CC2
InChIInChI=1S/C16H22N4OS/c1-18(2)11-14-10-17-15-3-5-19(6-7-20(14)15)16(21)9-13-4-8-22-12-13/h4,8,10,12H,3,5-7,9,11H2,1-2H3
InChIKeyHPNPLNYMZHDRSC-UHFFFAOYSA-N
XLogP1.63
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-2-thiophen-3-ylethanone (CID 97466952) is 1-[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-2-thiophen-3-ylethanone is CN(C)Cc1cnc2n1CCN(C(=O)Cc1ccsc1)CC2.
What is the InChIKey of 1-[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-2-thiophen-3-ylethanone?
The InChIKey is HPNPLNYMZHDRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-18(2)11-14-10-17-15-3-5-19(6-7-20(14)15)16(21)9-13-4-8-22-12-13/h4,8,10,12H,3,5-7,9,11H2,1-2H3.
What are the key properties of 1-[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-2-thiophen-3-ylethanone?
1-[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-2-thiophen-3-ylethanone has a molecular weight of 318.45 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 97466952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).