N,N-dimethyl-3-[(2S)-1-methylpiperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-sulfonamide

C14H26N6O2S — CID 92622083

IUPACN,N-dimethyl-3-[(2S)-1-methylpiperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-sulfonamide
SMILESCN1CCCC[C@H]1c1nnc2n1CCN(S(=O)(=O)N(C)C)CC2
InChIInChI=1S/C14H26N6O2S/c1-17(2)23(21,22)19-9-7-13-15-16-14(20(13)11-10-19)12-6-4-5-8-18(12)3/h12H,4-11H2,1-3H3/t12-/m0/s1
InChIKeyGBDAIUBPHHZPON-LBPRGKRZSA-N
MW342.47 g/mol
LogP0.10
Rot. Bonds3

About N,N-dimethyl-3-[(2S)-1-methylpiperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-sulfonamide

N,N-dimethyl-3-[(2S)-1-methylpiperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-sulfonamide (PubChem CID 92622083) has the molecular formula C14H26N6O2S and a molecular weight of 342.47 g/mol. Its IUPAC name is N,N-dimethyl-3-[(2S)-1-methylpiperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-sulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[(2S)-1-methylpiperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-sulfonamide
PubChem CID92622083
Molecular FormulaC14H26N6O2S
Molecular Weight342.47 g/mol
Exact Mass342.18
IUPAC NameN,N-dimethyl-3-[(2S)-1-methylpiperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-sulfonamide
SMILESCN1CCCC[C@H]1c1nnc2n1CCN(S(=O)(=O)N(C)C)CC2
InChIInChI=1S/C14H26N6O2S/c1-17(2)23(21,22)19-9-7-13-15-16-14(20(13)11-10-19)12-6-4-5-8-18(12)3/h12H,4-11H2,1-3H3/t12-/m0/s1
InChIKeyGBDAIUBPHHZPON-LBPRGKRZSA-N
XLogP0.10
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N,N-dimethyl-3-[(2S)-1-methylpiperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-sulfonamide with MolForge

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Related Compounds

N,N-dimethyl-3-(1-methylpiperidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-sulfonamide
CID 110263118
7-(4-methoxyphenyl)sulfonyl-3-[(2S)-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 92622337
cyclopentyl-[3-[(2S)-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
CID 92622280
3-(1-methylpiperidin-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-amine
CID 117151363
cyclopentyl-[3-[(2R)-1-methylpyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 95833920
[3-[(2S)-1-methylpiperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 92622300
1-[2-[3-(1-methylpiperidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-oxoethyl]azepan-2-one
CID 110263091
(2,4-dimethyl-1,3-thiazol-5-yl)-[3-[(2S)-1-methylpiperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
CID 92622310
1-[3-(1-methylpiperidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-phenoxyethanone
CID 110263122
1-(1-methylpiperidin-2-yl)-5,10-dihydro-4H-[1,2,4]triazolo[4,3-b][2]benzazepine
CID 162636407
(2R)-N,N-diethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-sulfonamide
CID 94061295
5-methyl-3-(1-methylpyrrolidin-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 117149999

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[(2S)-1-methylpiperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-sulfonamide?
The IUPAC name of N,N-dimethyl-3-[(2S)-1-methylpiperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-sulfonamide (CID 92622083) is N,N-dimethyl-3-[(2S)-1-methylpiperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-sulfonamide.
What is the SMILES notation for N,N-dimethyl-3-[(2S)-1-methylpiperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-sulfonamide?
The canonical SMILES for N,N-dimethyl-3-[(2S)-1-methylpiperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-sulfonamide is CN1CCCC[C@H]1c1nnc2n1CCN(S(=O)(=O)N(C)C)CC2.
What is the InChIKey of N,N-dimethyl-3-[(2S)-1-methylpiperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-sulfonamide?
The InChIKey is GBDAIUBPHHZPON-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H26N6O2S/c1-17(2)23(21,22)19-9-7-13-15-16-14(20(13)11-10-19)12-6-4-5-8-18(12)3/h12H,4-11H2,1-3H3/t12-/m0/s1.
What are the key properties of N,N-dimethyl-3-[(2S)-1-methylpiperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-sulfonamide?
N,N-dimethyl-3-[(2S)-1-methylpiperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-sulfonamide has a molecular weight of 342.47 g/mol, XLogP of 0.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[(2S)-1-methylpiperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-sulfonamide is sourced from PubChem (CID 92622083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).