4-[3-[3-(dimethylamino)propoxymethyl]piperidin-1-yl]-2-sulfanylidene-1H-pyridine-3-carbonitrile

C17H26N4OS — CID 87798831

IUPAC4-[3-[3-(dimethylamino)propoxymethyl]piperidin-1-yl]-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESCN(C)CCCOCC1CCCN(c2cc[nH]c(=S)c2C#N)C1
InChIInChI=1S/C17H26N4OS/c1-20(2)8-4-10-22-13-14-5-3-9-21(12-14)16-6-7-19-17(23)15(16)11-18/h6-7,14H,3-5,8-10,12-13H2,1-2H3,(H,19,23)
InChIKeySSCLHNTZEVDQPB-UHFFFAOYSA-N
MW334.49 g/mol
LogP2.80
Rot. Bonds7

About 4-[3-[3-(dimethylamino)propoxymethyl]piperidin-1-yl]-2-sulfanylidene-1H-pyridine-3-carbonitrile

4-[3-[3-(dimethylamino)propoxymethyl]piperidin-1-yl]-2-sulfanylidene-1H-pyridine-3-carbonitrile (PubChem CID 87798831) has the molecular formula C17H26N4OS and a molecular weight of 334.49 g/mol. Its IUPAC name is 4-[3-[3-(dimethylamino)propoxymethyl]piperidin-1-yl]-2-sulfanylidene-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[3-[3-(dimethylamino)propoxymethyl]piperidin-1-yl]-2-sulfanylidene-1H-pyridine-3-carbonitrile
PubChem CID87798831
Molecular FormulaC17H26N4OS
Molecular Weight334.49 g/mol
Exact Mass334.18
IUPAC Name4-[3-[3-(dimethylamino)propoxymethyl]piperidin-1-yl]-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESCN(C)CCCOCC1CCCN(c2cc[nH]c(=S)c2C#N)C1
InChIInChI=1S/C17H26N4OS/c1-20(2)8-4-10-22-13-14-5-3-9-21(12-14)16-6-7-19-17(23)15(16)11-18/h6-7,14H,3-5,8-10,12-13H2,1-2H3,(H,19,23)
InChIKeySSCLHNTZEVDQPB-UHFFFAOYSA-N
XLogP2.80
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_A(54)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(3S)-3-(methoxymethyl)piperidin-1-yl]-2-sulfanylidene-1H-pyridine-3-carbonitrile
CID 87798967
4-(3-methylpiperidin-1-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
CID 86615180
3-amino-4-[3-[3-(dimethylamino)propoxymethyl]piperidin-1-yl]thieno[2,3-b]pyridine-2-carboxamide
CID 69366065
2-[4-[4-(3-cyano-2-sulfanylidene-1H-pyridin-4-yl)piperazin-1-yl]phenyl]-N,N-dimethylacetamide
CID 87798799
4-chloro-2-[3-(ethoxymethyl)piperidin-1-yl]benzonitrile
CID 133304344
1-[2-[3-(dimethylamino)propoxy]-5-methylphenyl]piperidin-3-amine
CID 114526504
4-[3-(methoxymethyl)piperidin-1-yl]-2,6-dimethylpyridine-3-carbonitrile
CID 103823129
4-acetyl-2-[3-(methoxymethyl)piperidin-1-yl]benzonitrile
CID 133454801
2-chloro-6-[3-(hydroxymethyl)piperidin-1-yl]benzonitrile
CID 60677826
4-methoxy-2-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]benzonitrile
CID 81298843
5-chloro-2-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]benzonitrile
CID 133331890
3-[(1-ethylpyrrolidin-2-yl)methoxy]-N,N-dimethylpropan-1-amine
CID 70887236

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(dimethylamino)propoxymethyl]piperidin-1-yl]-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-[3-[3-(dimethylamino)propoxymethyl]piperidin-1-yl]-2-sulfanylidene-1H-pyridine-3-carbonitrile (CID 87798831) is 4-[3-[3-(dimethylamino)propoxymethyl]piperidin-1-yl]-2-sulfanylidene-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-[3-[3-(dimethylamino)propoxymethyl]piperidin-1-yl]-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-[3-[3-(dimethylamino)propoxymethyl]piperidin-1-yl]-2-sulfanylidene-1H-pyridine-3-carbonitrile is CN(C)CCCOCC1CCCN(c2cc[nH]c(=S)c2C#N)C1.
What is the InChIKey of 4-[3-[3-(dimethylamino)propoxymethyl]piperidin-1-yl]-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The InChIKey is SSCLHNTZEVDQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4OS/c1-20(2)8-4-10-22-13-14-5-3-9-21(12-14)16-6-7-19-17(23)15(16)11-18/h6-7,14H,3-5,8-10,12-13H2,1-2H3,(H,19,23).
What are the key properties of 4-[3-[3-(dimethylamino)propoxymethyl]piperidin-1-yl]-2-sulfanylidene-1H-pyridine-3-carbonitrile?
4-[3-[3-(dimethylamino)propoxymethyl]piperidin-1-yl]-2-sulfanylidene-1H-pyridine-3-carbonitrile has a molecular weight of 334.49 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(dimethylamino)propoxymethyl]piperidin-1-yl]-2-sulfanylidene-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 87798831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).