1-(2-methoxyethyl)-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine

C12H19N3O3S — CID 97383581

IUPAC1-(2-methoxyethyl)-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
SMILESCOCCN1CCN(S(C)(=O)=O)Cc2cccnc21
InChIInChI=1S/C12H19N3O3S/c1-18-9-8-14-6-7-15(19(2,16)17)10-11-4-3-5-13-12(11)14/h3-5H,6-10H2,1-2H3
InChIKeyJQFVFTGYXLMZAV-UHFFFAOYSA-N
MW285.37 g/mol
LogP0.31
Rot. Bonds4

About 1-(2-methoxyethyl)-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine

1-(2-methoxyethyl)-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine (PubChem CID 97383581) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine.

Molecular Properties

Compound Name1-(2-methoxyethyl)-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
PubChem CID97383581
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name1-(2-methoxyethyl)-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
SMILESCOCCN1CCN(S(C)(=O)=O)Cc2cccnc21
InChIInChI=1S/C12H19N3O3S/c1-18-9-8-14-6-7-15(19(2,16)17)10-11-4-3-5-13-12(11)14/h3-5H,6-10H2,1-2H3
InChIKeyJQFVFTGYXLMZAV-UHFFFAOYSA-N
XLogP0.31
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(benzenesulfonyl)-1-(2-methoxyethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
CID 97391247
N-benzyl-N-2-pyridinylmethanesulfonamide
CID 743396
1-(Methylsulfonyl)-4-[5-(trifluoromethyl)pyridin-2-yl]piperazine
CID 23133422
1-Methylsulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine
CID 2741811
N-({2-[cyclohexyl(methyl)amino]-3-pyridinyl}methyl)-4-morpholinesulfonamide
CID 42395024
1-[6-[4-(2-ethoxyethyl)piperazin-1-yl]-3-pyridinyl]-N,N-dimethylmethanamine
CID 53609461
1-[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]-N,N-dimethylmethanamine
CID 53612931
N,N-dimethyl-1-[6-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]-3-pyridinyl]methanamine
CID 53619021
N,N-dimethyl-1-[6-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]-3-pyridinyl]methanamine
CID 56780301
N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-methylpentane-1-sulfonamide
CID 56789886
N-methyl-N-(1-pyridin-2-ylpiperidin-3-yl)methanesulfonamide
CID 73439635
1-(cyclopropylmethyl)-4-ethylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
CID 97369108

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine?
The IUPAC name of 1-(2-methoxyethyl)-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine (CID 97383581) is 1-(2-methoxyethyl)-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine.
What is the SMILES notation for 1-(2-methoxyethyl)-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine?
The canonical SMILES for 1-(2-methoxyethyl)-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine is COCCN1CCN(S(C)(=O)=O)Cc2cccnc21.
What is the InChIKey of 1-(2-methoxyethyl)-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine?
The InChIKey is JQFVFTGYXLMZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-18-9-8-14-6-7-15(19(2,16)17)10-11-4-3-5-13-12(11)14/h3-5H,6-10H2,1-2H3.
What are the key properties of 1-(2-methoxyethyl)-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine?
1-(2-methoxyethyl)-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine has a molecular weight of 285.37 g/mol, XLogP of 0.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine is sourced from PubChem (CID 97383581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).