(6R)-6-(methoxymethyl)-8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine

C12H16N4O3S2 — CID 97463601

IUPAC(6R)-6-(methoxymethyl)-8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine
SMILESCOC[C@H]1CN(S(=O)(=O)c2cccs2)Cc2ncnn2C1
InChIInChI=1S/C12H16N4O3S2/c1-19-8-10-5-15(7-11-13-9-14-16(11)6-10)21(17,18)12-3-2-4-20-12/h2-4,9-10H,5-8H2,1H3/t10-/m0/s1
InChIKeyHAGCSBMCSRYOFS-JTQLQIEISA-N
MW328.42 g/mol
LogP0.81
Rot. Bonds4

About (6R)-6-(methoxymethyl)-8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine

(6R)-6-(methoxymethyl)-8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine (PubChem CID 97463601) has the molecular formula C12H16N4O3S2 and a molecular weight of 328.42 g/mol. Its IUPAC name is (6R)-6-(methoxymethyl)-8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name(6R)-6-(methoxymethyl)-8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine
PubChem CID97463601
Molecular FormulaC12H16N4O3S2
Molecular Weight328.42 g/mol
Exact Mass328.07
IUPAC Name(6R)-6-(methoxymethyl)-8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine
SMILESCOC[C@H]1CN(S(=O)(=O)c2cccs2)Cc2ncnn2C1
InChIInChI=1S/C12H16N4O3S2/c1-19-8-10-5-15(7-11-13-9-14-16(11)6-10)21(17,18)12-3-2-4-20-12/h2-4,9-10H,5-8H2,1H3/t10-/m0/s1
InChIKeyHAGCSBMCSRYOFS-JTQLQIEISA-N
XLogP0.81
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(6R)-8-(benzenesulfonyl)-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 97462213
5-(benzenesulfonyl)-7-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 134076147
3-[(4-methylphenoxy)methyl]-1-thiophen-2-ylsulfonylpiperidine
CID 110638586
3-(phenoxymethyl)-1-thiophen-2-ylsulfonylpiperidine
CID 110410428
(6R)-8-(4-fluorophenyl)sulfonyl-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 97462215
8-(4-fluorophenyl)sulfonyl-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 131654793
4-ethyl-1-thiophen-2-ylsulfonylpiperidine
CID 129259597
2,6-dimethyl-4-thiophen-2-ylsulfonylmorpholine
CID 2942574
1-thiophen-2-ylsulfonylpyrrolidin-3-amine
CID 62069517
2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]-4-thiophen-2-ylsulfonylmorpholine
CID 4501487
N-[[(3R)-1-thiophen-2-ylsulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146210607
1-thiophen-2-ylsulfonylazetidine-3-carboxylic acid
CID 25187118

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(methoxymethyl)-8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine?
The IUPAC name of (6R)-6-(methoxymethyl)-8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine (CID 97463601) is (6R)-6-(methoxymethyl)-8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine.
What is the SMILES notation for (6R)-6-(methoxymethyl)-8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine?
The canonical SMILES for (6R)-6-(methoxymethyl)-8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine is COC[C@H]1CN(S(=O)(=O)c2cccs2)Cc2ncnn2C1.
What is the InChIKey of (6R)-6-(methoxymethyl)-8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine?
The InChIKey is HAGCSBMCSRYOFS-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16N4O3S2/c1-19-8-10-5-15(7-11-13-9-14-16(11)6-10)21(17,18)12-3-2-4-20-12/h2-4,9-10H,5-8H2,1H3/t10-/m0/s1.
What are the key properties of (6R)-6-(methoxymethyl)-8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine?
(6R)-6-(methoxymethyl)-8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine has a molecular weight of 328.42 g/mol, XLogP of 0.81, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(methoxymethyl)-8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine is sourced from PubChem (CID 97463601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).