methyl 1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate

C14H17N3O3S — CID 8742622

IUPACmethyl 1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CC(=O)Nc2sccc2C#N)CC1
InChIInChI=1S/C14H17N3O3S/c1-20-14(19)10-2-5-17(6-3-10)9-12(18)16-13-11(8-15)4-7-21-13/h4,7,10H,2-3,5-6,9H2,1H3,(H,16,18)
InChIKeyINRSYRNBENGGSC-UHFFFAOYSA-N
MW307.38 g/mol
LogP1.44
Rot. Bonds4

About methyl 1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate

methyl 1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate (PubChem CID 8742622) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is methyl 1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate
PubChem CID8742622
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Namemethyl 1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CC(=O)Nc2sccc2C#N)CC1
InChIInChI=1S/C14H17N3O3S/c1-20-14(19)10-2-5-17(6-3-10)9-12(18)16-13-11(8-15)4-7-21-13/h4,7,10H,2-3,5-6,9H2,1H3,(H,16,18)
InChIKeyINRSYRNBENGGSC-UHFFFAOYSA-N
XLogP1.44
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-cyanothiophen-2-yl)-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetamide
CID 86976852
1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 63032930
N-(3-cyanothiophen-2-yl)-2-(3-hydroxy-4-methylpiperidin-1-yl)acetamide
CID 103898672
N-(3-cyanothiophen-2-yl)-2-piperazin-1-ylacetamide
CID 43162397
ethyl 1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]piperidine-3-carboxylate
CID 4832658
N-(3-cyanothiophen-2-yl)-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 22194992
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] cyclopropanecarboxylate
CID 3912539
N-(3-cyanothiophen-2-yl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetamide
CID 2241121
N-(3-cyanothiophen-2-yl)-2-[(2S)-2-methylmorpholin-4-yl]acetamide
CID 33112194
methyl 1-[2-(2-cyanoanilino)-2-oxoethyl]pyrrolidine-3-carboxylate
CID 112731411
methyl 1-[2-(3-cyanoanilino)-2-oxoethyl]piperidine-4-carboxylate
CID 8742254
methyl 1-[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8742614

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate (CID 8742622) is methyl 1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate is COC(=O)C1CCN(CC(=O)Nc2sccc2C#N)CC1.
What is the InChIKey of methyl 1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate?
The InChIKey is INRSYRNBENGGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-20-14(19)10-2-5-17(6-3-10)9-12(18)16-13-11(8-15)4-7-21-13/h4,7,10H,2-3,5-6,9H2,1H3,(H,16,18).
What are the key properties of methyl 1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate?
methyl 1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate has a molecular weight of 307.38 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate is sourced from PubChem (CID 8742622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).