6-(pyridin-3-ylmethoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine

C19H22N4OS — CID 131656390

IUPAC6-(pyridin-3-ylmethoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
SMILESc1cncc(COCC2CN(Cc3cccs3)Cc3nccn3C2)c1
InChIInChI=1S/C19H22N4OS/c1-3-16(9-20-5-1)14-24-15-17-10-22(12-18-4-2-8-25-18)13-19-21-6-7-23(19)11-17/h1-9,17H,10-15H2
InChIKeyWBTWTOAYLVIEAH-UHFFFAOYSA-N
MW354.48 g/mol
LogP3.19
Rot. Bonds6

About 6-(pyridin-3-ylmethoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine

6-(pyridin-3-ylmethoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine (PubChem CID 131656390) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is 6-(pyridin-3-ylmethoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name6-(pyridin-3-ylmethoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
PubChem CID131656390
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC Name6-(pyridin-3-ylmethoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
SMILESc1cncc(COCC2CN(Cc3cccs3)Cc3nccn3C2)c1
InChIInChI=1S/C19H22N4OS/c1-3-16(9-20-5-1)14-24-15-17-10-22(12-18-4-2-8-25-18)13-19-21-6-7-23(19)11-17/h1-9,17H,10-15H2
InChIKeyWBTWTOAYLVIEAH-UHFFFAOYSA-N
XLogP3.19
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(6R)-6-(pyridin-3-ylmethoxymethyl)-8-(pyridin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 97462518
6-(pyridin-3-ylmethoxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 131662626
8-(oxolan-3-ylmethyl)-6-(pyridin-3-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 134076030
(6S)-6-(pyridin-3-yloxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 97462407
cyclopropyl-[6-(pyridin-3-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone
CID 134069030
2-[[(6R)-6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole
CID 97462413
N-ethyl-N-[[(6R)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]ethanamine
CID 97462718
4-(pyridin-3-ylmethoxy)-2-(thiophen-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 131650570
6-(methoxymethyl)-8-(pyridin-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155829125
(6S)-6-(methoxymethyl)-8-(pyridin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 97381732
6-(ethoxymethyl)-8-[(3-methoxyphenyl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 155876668
(6S)-8-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 97381815

Frequently Asked Questions

What is the IUPAC name of 6-(pyridin-3-ylmethoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
The IUPAC name of 6-(pyridin-3-ylmethoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine (CID 131656390) is 6-(pyridin-3-ylmethoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine.
What is the SMILES notation for 6-(pyridin-3-ylmethoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
The canonical SMILES for 6-(pyridin-3-ylmethoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine is c1cncc(COCC2CN(Cc3cccs3)Cc3nccn3C2)c1.
What is the InChIKey of 6-(pyridin-3-ylmethoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
The InChIKey is WBTWTOAYLVIEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS/c1-3-16(9-20-5-1)14-24-15-17-10-22(12-18-4-2-8-25-18)13-19-21-6-7-23(19)11-17/h1-9,17H,10-15H2.
What are the key properties of 6-(pyridin-3-ylmethoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
6-(pyridin-3-ylmethoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine has a molecular weight of 354.48 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(pyridin-3-ylmethoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine is sourced from PubChem (CID 131656390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).