2-[4-(3-chloro-5-cyano-2-pyridinyl)-1,4-diazepan-1-yl]-N-methylacetamide

C14H18ClN5O — CID 136513118

IUPAC2-[4-(3-chloro-5-cyano-2-pyridinyl)-1,4-diazepan-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1CCCN(c2ncc(C#N)cc2Cl)CC1
InChIInChI=1S/C14H18ClN5O/c1-17-13(21)10-19-3-2-4-20(6-5-19)14-12(15)7-11(8-16)9-18-14/h7,9H,2-6,10H2,1H3,(H,17,21)
InChIKeyZPGXJTKQVFFWOT-UHFFFAOYSA-N
MW307.79 g/mol
LogP0.86
Rot. Bonds3

About 2-[4-(3-chloro-5-cyano-2-pyridinyl)-1,4-diazepan-1-yl]-N-methylacetamide

2-[4-(3-chloro-5-cyano-2-pyridinyl)-1,4-diazepan-1-yl]-N-methylacetamide (PubChem CID 136513118) has the molecular formula C14H18ClN5O and a molecular weight of 307.79 g/mol. Its IUPAC name is 2-[4-(3-chloro-5-cyano-2-pyridinyl)-1,4-diazepan-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-(3-chloro-5-cyano-2-pyridinyl)-1,4-diazepan-1-yl]-N-methylacetamide
PubChem CID136513118
Molecular FormulaC14H18ClN5O
Molecular Weight307.79 g/mol
Exact Mass307.12
IUPAC Name2-[4-(3-chloro-5-cyano-2-pyridinyl)-1,4-diazepan-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1CCCN(c2ncc(C#N)cc2Cl)CC1
InChIInChI=1S/C14H18ClN5O/c1-17-13(21)10-19-3-2-4-20(6-5-19)14-12(15)7-11(8-16)9-18-14/h7,9H,2-6,10H2,1H3,(H,17,21)
InChIKeyZPGXJTKQVFFWOT-UHFFFAOYSA-N
XLogP0.86
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.79
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-5-cyano-2-pyridinyl)-1,4-diazepan-1-yl]-N-methylacetamide?
The IUPAC name of 2-[4-(3-chloro-5-cyano-2-pyridinyl)-1,4-diazepan-1-yl]-N-methylacetamide (CID 136513118) is 2-[4-(3-chloro-5-cyano-2-pyridinyl)-1,4-diazepan-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[4-(3-chloro-5-cyano-2-pyridinyl)-1,4-diazepan-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[4-(3-chloro-5-cyano-2-pyridinyl)-1,4-diazepan-1-yl]-N-methylacetamide is CNC(=O)CN1CCCN(c2ncc(C#N)cc2Cl)CC1.
What is the InChIKey of 2-[4-(3-chloro-5-cyano-2-pyridinyl)-1,4-diazepan-1-yl]-N-methylacetamide?
The InChIKey is ZPGXJTKQVFFWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5O/c1-17-13(21)10-19-3-2-4-20(6-5-19)14-12(15)7-11(8-16)9-18-14/h7,9H,2-6,10H2,1H3,(H,17,21).
What are the key properties of 2-[4-(3-chloro-5-cyano-2-pyridinyl)-1,4-diazepan-1-yl]-N-methylacetamide?
2-[4-(3-chloro-5-cyano-2-pyridinyl)-1,4-diazepan-1-yl]-N-methylacetamide has a molecular weight of 307.79 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-5-cyano-2-pyridinyl)-1,4-diazepan-1-yl]-N-methylacetamide is sourced from PubChem (CID 136513118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).