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

C18H20N4OS — CID 97462407

IUPAC(6S)-6-(pyridin-3-yloxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
SMILESc1cncc(OC[C@H]2CN(Cc3ccsc3)Cc3nccn3C2)c1
InChIInChI=1S/C18H20N4OS/c1-2-17(8-19-4-1)23-13-16-10-21(9-15-3-7-24-14-15)12-18-20-5-6-22(18)11-16/h1-8,14,16H,9-13H2/t16-/m0/s1
InChIKeySHCQROUIUHPUQO-INIZCTEOSA-N
MW340.45 g/mol
LogP3.05
Rot. Bonds5

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

(6S)-6-(pyridin-3-yloxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine (PubChem CID 97462407) has the molecular formula C18H20N4OS and a molecular weight of 340.45 g/mol. Its IUPAC name is (6S)-6-(pyridin-3-yloxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name(6S)-6-(pyridin-3-yloxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
PubChem CID97462407
Molecular FormulaC18H20N4OS
Molecular Weight340.45 g/mol
Exact Mass340.14
IUPAC Name(6S)-6-(pyridin-3-yloxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
SMILESc1cncc(OC[C@H]2CN(Cc3ccsc3)Cc3nccn3C2)c1
InChIInChI=1S/C18H20N4OS/c1-2-17(8-19-4-1)23-13-16-10-21(9-15-3-7-24-14-15)12-18-20-5-6-22(18)11-16/h1-8,14,16H,9-13H2/t16-/m0/s1
InChIKeySHCQROUIUHPUQO-INIZCTEOSA-N
XLogP3.05
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-(pyridin-3-ylmethoxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 131662626
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
2-[[(6R)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one
CID 97463160
(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-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 131656390
8-cyclopropylsulfonyl-6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 131660169
(6S)-6-(methoxymethyl)-8-(pyridin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 97381732
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
2-methoxy-1-[6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]ethanone
CID 118739329
2-ethoxy-1-[6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]ethanone
CID 131661278
(6R)-N-propan-2-yl-6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide
CID 97462500
6-(ethoxymethyl)-8-[(3-methoxyphenyl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 155876668

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(pyridin-3-yloxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
The IUPAC name of (6S)-6-(pyridin-3-yloxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine (CID 97462407) is (6S)-6-(pyridin-3-yloxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine.
What is the SMILES notation for (6S)-6-(pyridin-3-yloxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
The canonical SMILES for (6S)-6-(pyridin-3-yloxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine is c1cncc(OC[C@H]2CN(Cc3ccsc3)Cc3nccn3C2)c1.
What is the InChIKey of (6S)-6-(pyridin-3-yloxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
The InChIKey is SHCQROUIUHPUQO-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20N4OS/c1-2-17(8-19-4-1)23-13-16-10-21(9-15-3-7-24-14-15)12-18-20-5-6-22(18)11-16/h1-8,14,16H,9-13H2/t16-/m0/s1.
What are the key properties of (6S)-6-(pyridin-3-yloxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
(6S)-6-(pyridin-3-yloxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine has a molecular weight of 340.45 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(pyridin-3-yloxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine is sourced from PubChem (CID 97462407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).