1,4-diazepan-1-yl-(2-methyl-6-thiophen-3-yl-3-pyridinyl)methanone;dihydrochloride

C16H21Cl2N3OS — CID 119414456

IUPAC1,4-diazepan-1-yl-(2-methyl-6-thiophen-3-yl-3-pyridinyl)methanone;dihydrochloride
SMILESCc1nc(-c2ccsc2)ccc1C(=O)N1CCCNCC1.Cl.Cl
InChIInChI=1S/C16H19N3OS.2ClH/c1-12-14(16(20)19-8-2-6-17-7-9-19)3-4-15(18-12)13-5-10-21-11-13;;/h3-5,10-11,17H,2,6-9H2,1H3;2*1H
InChIKeyKNALSGKLRASHMW-UHFFFAOYSA-N
MW374.34 g/mol
LogP3.40
Rot. Bonds2

About 1,4-diazepan-1-yl-(2-methyl-6-thiophen-3-yl-3-pyridinyl)methanone;dihydrochloride

1,4-diazepan-1-yl-(2-methyl-6-thiophen-3-yl-3-pyridinyl)methanone;dihydrochloride (PubChem CID 119414456) has the molecular formula C16H21Cl2N3OS and a molecular weight of 374.34 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-(2-methyl-6-thiophen-3-yl-3-pyridinyl)methanone;dihydrochloride.

Molecular Properties

Compound Name1,4-diazepan-1-yl-(2-methyl-6-thiophen-3-yl-3-pyridinyl)methanone;dihydrochloride
PubChem CID119414456
Molecular FormulaC16H21Cl2N3OS
Molecular Weight374.34 g/mol
Exact Mass373.08
IUPAC Name1,4-diazepan-1-yl-(2-methyl-6-thiophen-3-yl-3-pyridinyl)methanone;dihydrochloride
SMILESCc1nc(-c2ccsc2)ccc1C(=O)N1CCCNCC1.Cl.Cl
InChIInChI=1S/C16H19N3OS.2ClH/c1-12-14(16(20)19-8-2-6-17-7-9-19)3-4-15(18-12)13-5-10-21-11-13;;/h3-5,10-11,17H,2,6-9H2,1H3;2*1H
InChIKeyKNALSGKLRASHMW-UHFFFAOYSA-N
XLogP3.40
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1,4-diazepan-1-yl-(2-methyl-6-thiophen-3-yl-3-pyridinyl)methanone;dihydrochloride with MolForge

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Related Compounds

(3-hydroxypiperidin-1-yl)-(2-methyl-6-thiophen-3-yl-3-pyridinyl)methanone
CID 110922130
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-methyl-6-thiophen-3-yl-3-pyridinyl)methanone
CID 119635243
[4-(ethylaminomethyl)piperidin-1-yl]-(2-methyl-6-thiophen-3-yl-3-pyridinyl)methanone;dihydrochloride
CID 119644492
(2R)-1-(2-methyl-6-thiophen-3-ylpyridine-3-carbonyl)piperidine-2-carboxylic acid
CID 120537434
(2-methyl-6-thiophen-3-yl-3-pyridinyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 126788105
[3-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]-(2-methyl-6-thiophen-3-yl-3-pyridinyl)methanone
CID 126779126
1,4-diazepan-1-yl-(2,6-dimethylquinolin-3-yl)methanone
CID 46996879
1,4-diazepan-1-yl-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone;hydrochloride
CID 119414802
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-methyl-6-thiophen-3-ylpyridine-3-carboxamide
CID 120890315
azepan-1-yl-(2,6-dimethyl-3-pyridinyl)methanone
CID 60924601
1-[(2-methyl-6-thiophen-3-ylpyridine-3-carbonyl)amino]cyclopropane-1-carboxylic acid
CID 120530498
1,4-diazepan-1-yl-(4-methyl-1H-pyrrol-3-yl)methanone
CID 119414366

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-(2-methyl-6-thiophen-3-yl-3-pyridinyl)methanone;dihydrochloride?
The IUPAC name of 1,4-diazepan-1-yl-(2-methyl-6-thiophen-3-yl-3-pyridinyl)methanone;dihydrochloride (CID 119414456) is 1,4-diazepan-1-yl-(2-methyl-6-thiophen-3-yl-3-pyridinyl)methanone;dihydrochloride.
What is the SMILES notation for 1,4-diazepan-1-yl-(2-methyl-6-thiophen-3-yl-3-pyridinyl)methanone;dihydrochloride?
The canonical SMILES for 1,4-diazepan-1-yl-(2-methyl-6-thiophen-3-yl-3-pyridinyl)methanone;dihydrochloride is Cc1nc(-c2ccsc2)ccc1C(=O)N1CCCNCC1.Cl.Cl.
What is the InChIKey of 1,4-diazepan-1-yl-(2-methyl-6-thiophen-3-yl-3-pyridinyl)methanone;dihydrochloride?
The InChIKey is KNALSGKLRASHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS.2ClH/c1-12-14(16(20)19-8-2-6-17-7-9-19)3-4-15(18-12)13-5-10-21-11-13;;/h3-5,10-11,17H,2,6-9H2,1H3;2*1H.
What are the key properties of 1,4-diazepan-1-yl-(2-methyl-6-thiophen-3-yl-3-pyridinyl)methanone;dihydrochloride?
1,4-diazepan-1-yl-(2-methyl-6-thiophen-3-yl-3-pyridinyl)methanone;dihydrochloride has a molecular weight of 374.34 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-(2-methyl-6-thiophen-3-yl-3-pyridinyl)methanone;dihydrochloride is sourced from PubChem (CID 119414456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).