1-(5-chlorofuran-2-carbonyl)-4-methylsulfanylpiperidine-4-carbonitrile

C12H13ClN2O2S — CID 106684845

IUPAC1-(5-chlorofuran-2-carbonyl)-4-methylsulfanylpiperidine-4-carbonitrile
SMILESCSC1(C#N)CCN(C(=O)c2ccc(Cl)o2)CC1
InChIInChI=1S/C12H13ClN2O2S/c1-18-12(8-14)4-6-15(7-5-12)11(16)9-2-3-10(13)17-9/h2-3H,4-7H2,1H3
InChIKeyPKKXNUGTAIFVTN-UHFFFAOYSA-N
MW284.77 g/mol
LogP2.79
Rot. Bonds2

About 1-(5-chlorofuran-2-carbonyl)-4-methylsulfanylpiperidine-4-carbonitrile

1-(5-chlorofuran-2-carbonyl)-4-methylsulfanylpiperidine-4-carbonitrile (PubChem CID 106684845) has the molecular formula C12H13ClN2O2S and a molecular weight of 284.77 g/mol. Its IUPAC name is 1-(5-chlorofuran-2-carbonyl)-4-methylsulfanylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-(5-chlorofuran-2-carbonyl)-4-methylsulfanylpiperidine-4-carbonitrile
PubChem CID106684845
Molecular FormulaC12H13ClN2O2S
Molecular Weight284.77 g/mol
Exact Mass284.04
IUPAC Name1-(5-chlorofuran-2-carbonyl)-4-methylsulfanylpiperidine-4-carbonitrile
SMILESCSC1(C#N)CCN(C(=O)c2ccc(Cl)o2)CC1
InChIInChI=1S/C12H13ClN2O2S/c1-18-12(8-14)4-6-15(7-5-12)11(16)9-2-3-10(13)17-9/h2-3H,4-7H2,1H3
InChIKeyPKKXNUGTAIFVTN-UHFFFAOYSA-N
XLogP2.79
TPSA57.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.77
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-bromo-5-methylbenzoyl)-4-methylsulfanylpiperidine-4-carbonitrile
CID 81110700
(5-chlorofuran-2-yl)-(9-hydroxy-3-azaspiro[5.5]undecan-3-yl)methanone
CID 128591781
1-(5-bromothiophene-3-carbonyl)-4-methylsulfanylpiperidine-4-carbonitrile
CID 114021231
2-[4-(5-chlorofuran-2-carbonyl)piperazin-1-yl]butanenitrile
CID 106684825
1-(4-hydroxy-2-methylbenzoyl)-4-methylsulfanylpiperidine-4-carbonitrile
CID 107671436
(5-chlorofuran-2-yl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 113236859
(5-chlorofuran-2-yl)-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 113245179
(5-chlorofuran-2-yl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 113226423
(5-chlorofuran-2-yl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80551638
[4-(1-aminoethyl)piperidin-1-yl]-(5-chlorofuran-2-yl)methanone;hydrochloride
CID 119520111
1-[4-(5-chlorofuran-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 87030559
1-(5-chlorofuran-2-carbonyl)-3-methylpiperidine-3-carboxylic acid
CID 63133539

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorofuran-2-carbonyl)-4-methylsulfanylpiperidine-4-carbonitrile?
The IUPAC name of 1-(5-chlorofuran-2-carbonyl)-4-methylsulfanylpiperidine-4-carbonitrile (CID 106684845) is 1-(5-chlorofuran-2-carbonyl)-4-methylsulfanylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-(5-chlorofuran-2-carbonyl)-4-methylsulfanylpiperidine-4-carbonitrile?
The canonical SMILES for 1-(5-chlorofuran-2-carbonyl)-4-methylsulfanylpiperidine-4-carbonitrile is CSC1(C#N)CCN(C(=O)c2ccc(Cl)o2)CC1.
What is the InChIKey of 1-(5-chlorofuran-2-carbonyl)-4-methylsulfanylpiperidine-4-carbonitrile?
The InChIKey is PKKXNUGTAIFVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2S/c1-18-12(8-14)4-6-15(7-5-12)11(16)9-2-3-10(13)17-9/h2-3H,4-7H2,1H3.
What are the key properties of 1-(5-chlorofuran-2-carbonyl)-4-methylsulfanylpiperidine-4-carbonitrile?
1-(5-chlorofuran-2-carbonyl)-4-methylsulfanylpiperidine-4-carbonitrile has a molecular weight of 284.77 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorofuran-2-carbonyl)-4-methylsulfanylpiperidine-4-carbonitrile is sourced from PubChem (CID 106684845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).