ethyl (3S)-1-[(5-cyano-2,3,4-trimethyl-6-sulfanylidene-1-pyridinyl)methyl]piperidine-3-carboxylate

C18H25N3O2S — CID 9169739

IUPACethyl (3S)-1-[(5-cyano-2,3,4-trimethyl-6-sulfanylidene-1-pyridinyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(Cn2c(C)c(C)c(C)c(C#N)c2=S)C1
InChIInChI=1S/C18H25N3O2S/c1-5-23-18(22)15-7-6-8-20(10-15)11-21-14(4)12(2)13(3)16(9-19)17(21)24/h15H,5-8,10-11H2,1-4H3/t15-/m0/s1
InChIKeyVPIORAZAYIWRNM-HNNXBMFYSA-N
MW347.48 g/mol
LogP3.25
Rot. Bonds4

About ethyl (3S)-1-[(5-cyano-2,3,4-trimethyl-6-sulfanylidene-1-pyridinyl)methyl]piperidine-3-carboxylate

ethyl (3S)-1-[(5-cyano-2,3,4-trimethyl-6-sulfanylidene-1-pyridinyl)methyl]piperidine-3-carboxylate (PubChem CID 9169739) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is ethyl (3S)-1-[(5-cyano-2,3,4-trimethyl-6-sulfanylidene-1-pyridinyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[(5-cyano-2,3,4-trimethyl-6-sulfanylidene-1-pyridinyl)methyl]piperidine-3-carboxylate
PubChem CID9169739
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Nameethyl (3S)-1-[(5-cyano-2,3,4-trimethyl-6-sulfanylidene-1-pyridinyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(Cn2c(C)c(C)c(C)c(C#N)c2=S)C1
InChIInChI=1S/C18H25N3O2S/c1-5-23-18(22)15-7-6-8-20(10-15)11-21-14(4)12(2)13(3)16(9-19)17(21)24/h15H,5-8,10-11H2,1-4H3/t15-/m0/s1
InChIKeyVPIORAZAYIWRNM-HNNXBMFYSA-N
XLogP3.25
TPSA58.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R)-1-[(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl]piperidine-3-carboxylate
CID 9169684
ethyl 1-[(5-cyano-2,3,4-trimethyl-6-sulfanylidene-1-pyridinyl)methyl]piperidin-1-ium-4-carboxylate
CID 9169595
ethyl (3R)-1-(cyclopropylmethyl)piperidine-3-carboxylate
CID 81338188
ethyl (3R)-1-[(4-cyanophenyl)methyl]piperidine-3-carboxylate
CID 40800844
ethyl 1-(3-cyanopropyl)piperidine-3-carboxylate
CID 15598963
ethyl (3S)-1-propylpiperidine-3-carboxylate
CID 51669174
ethyl 1-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methyl]piperidine-3-carboxylate
CID 4031806
2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetic acid
CID 52903753
ethyl (3R)-1-(2-fluoroethyl)piperidine-3-carboxylate
CID 81361898
ethyl 1-(2-cyanophenyl)piperidine-3-carboxylate
CID 43180301
ethyl 1-[(4-cyano-2-methylphenyl)methyl]piperidine-3-carboxylate
CID 114480965
ethyl 1-(3-methylbut-3-enyl)piperidine-3-carboxylate
CID 114448848

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[(5-cyano-2,3,4-trimethyl-6-sulfanylidene-1-pyridinyl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[(5-cyano-2,3,4-trimethyl-6-sulfanylidene-1-pyridinyl)methyl]piperidine-3-carboxylate (CID 9169739) is ethyl (3S)-1-[(5-cyano-2,3,4-trimethyl-6-sulfanylidene-1-pyridinyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[(5-cyano-2,3,4-trimethyl-6-sulfanylidene-1-pyridinyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[(5-cyano-2,3,4-trimethyl-6-sulfanylidene-1-pyridinyl)methyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(Cn2c(C)c(C)c(C)c(C#N)c2=S)C1.
What is the InChIKey of ethyl (3S)-1-[(5-cyano-2,3,4-trimethyl-6-sulfanylidene-1-pyridinyl)methyl]piperidine-3-carboxylate?
The InChIKey is VPIORAZAYIWRNM-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-5-23-18(22)15-7-6-8-20(10-15)11-21-14(4)12(2)13(3)16(9-19)17(21)24/h15H,5-8,10-11H2,1-4H3/t15-/m0/s1.
What are the key properties of ethyl (3S)-1-[(5-cyano-2,3,4-trimethyl-6-sulfanylidene-1-pyridinyl)methyl]piperidine-3-carboxylate?
ethyl (3S)-1-[(5-cyano-2,3,4-trimethyl-6-sulfanylidene-1-pyridinyl)methyl]piperidine-3-carboxylate has a molecular weight of 347.48 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[(5-cyano-2,3,4-trimethyl-6-sulfanylidene-1-pyridinyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 9169739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).