N-benzyl-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-3-carboxamide

C20H22N4OS — CID 134809246

IUPACN-benzyl-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-3-carboxamide
SMILESO=C(NCc1ccccc1)c1cnc2n1CCN(Cc1cccs1)CC2
InChIInChI=1S/C20H22N4OS/c25-20(22-13-16-5-2-1-3-6-16)18-14-21-19-8-9-23(10-11-24(18)19)15-17-7-4-12-26-17/h1-7,12,14H,8-11,13,15H2,(H,22,25)
InChIKeyVTFVXXKYVOTVMY-UHFFFAOYSA-N
MW366.49 g/mol
LogP2.93
Rot. Bonds5

About N-benzyl-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-3-carboxamide

N-benzyl-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-3-carboxamide (PubChem CID 134809246) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is N-benzyl-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-3-carboxamide
PubChem CID134809246
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC NameN-benzyl-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-3-carboxamide
SMILESO=C(NCc1ccccc1)c1cnc2n1CCN(Cc1cccs1)CC2
InChIInChI=1S/C20H22N4OS/c25-20(22-13-16-5-2-1-3-6-16)18-14-21-19-8-9-23(10-11-24(18)19)15-17-7-4-12-26-17/h1-7,12,14H,8-11,13,15H2,(H,22,25)
InChIKeyVTFVXXKYVOTVMY-UHFFFAOYSA-N
XLogP2.93
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-3-carboxamide?
The IUPAC name of N-benzyl-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-3-carboxamide (CID 134809246) is N-benzyl-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-3-carboxamide.
What is the SMILES notation for N-benzyl-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-3-carboxamide?
The canonical SMILES for N-benzyl-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-3-carboxamide is O=C(NCc1ccccc1)c1cnc2n1CCN(Cc1cccs1)CC2.
What is the InChIKey of N-benzyl-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-3-carboxamide?
The InChIKey is VTFVXXKYVOTVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS/c25-20(22-13-16-5-2-1-3-6-16)18-14-21-19-8-9-23(10-11-24(18)19)15-17-7-4-12-26-17/h1-7,12,14H,8-11,13,15H2,(H,22,25).
What are the key properties of N-benzyl-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-3-carboxamide?
N-benzyl-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-3-carboxamide has a molecular weight of 366.49 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-3-carboxamide is sourced from PubChem (CID 134809246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).