N-(1-cyanocyclobutyl)-N-methyl-1-[(2R)-2-methyl-3-methylsulfanylpropanoyl]piperidine-4-carboxamide

C17H27N3O2S — CID 124889220

IUPACN-(1-cyanocyclobutyl)-N-methyl-1-[(2R)-2-methyl-3-methylsulfanylpropanoyl]piperidine-4-carboxamide
SMILESCSC[C@H](C)C(=O)N1CCC(C(=O)N(C)C2(C#N)CCC2)CC1
InChIInChI=1S/C17H27N3O2S/c1-13(11-23-3)15(21)20-9-5-14(6-10-20)16(22)19(2)17(12-18)7-4-8-17/h13-14H,4-11H2,1-3H3/t13-/m0/s1
InChIKeyHKNYOKBPLGWPJT-ZDUSSCGKSA-N
MW337.49 g/mol
LogP2.13
Rot. Bonds5

About N-(1-cyanocyclobutyl)-N-methyl-1-[(2R)-2-methyl-3-methylsulfanylpropanoyl]piperidine-4-carboxamide

N-(1-cyanocyclobutyl)-N-methyl-1-[(2R)-2-methyl-3-methylsulfanylpropanoyl]piperidine-4-carboxamide (PubChem CID 124889220) has the molecular formula C17H27N3O2S and a molecular weight of 337.49 g/mol. Its IUPAC name is N-(1-cyanocyclobutyl)-N-methyl-1-[(2R)-2-methyl-3-methylsulfanylpropanoyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1-cyanocyclobutyl)-N-methyl-1-[(2R)-2-methyl-3-methylsulfanylpropanoyl]piperidine-4-carboxamide
PubChem CID124889220
Molecular FormulaC17H27N3O2S
Molecular Weight337.49 g/mol
Exact Mass337.18
IUPAC NameN-(1-cyanocyclobutyl)-N-methyl-1-[(2R)-2-methyl-3-methylsulfanylpropanoyl]piperidine-4-carboxamide
SMILESCSC[C@H](C)C(=O)N1CCC(C(=O)N(C)C2(C#N)CCC2)CC1
InChIInChI=1S/C17H27N3O2S/c1-13(11-23-3)15(21)20-9-5-14(6-10-20)16(22)19(2)17(12-18)7-4-8-17/h13-14H,4-11H2,1-3H3/t13-/m0/s1
InChIKeyHKNYOKBPLGWPJT-ZDUSSCGKSA-N
XLogP2.13
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclobutyl)-N-methyl-1-[(2R)-2-methyl-3-methylsulfanylpropanoyl]piperidine-4-carboxamide?
The IUPAC name of N-(1-cyanocyclobutyl)-N-methyl-1-[(2R)-2-methyl-3-methylsulfanylpropanoyl]piperidine-4-carboxamide (CID 124889220) is N-(1-cyanocyclobutyl)-N-methyl-1-[(2R)-2-methyl-3-methylsulfanylpropanoyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(1-cyanocyclobutyl)-N-methyl-1-[(2R)-2-methyl-3-methylsulfanylpropanoyl]piperidine-4-carboxamide?
The canonical SMILES for N-(1-cyanocyclobutyl)-N-methyl-1-[(2R)-2-methyl-3-methylsulfanylpropanoyl]piperidine-4-carboxamide is CSC[C@H](C)C(=O)N1CCC(C(=O)N(C)C2(C#N)CCC2)CC1.
What is the InChIKey of N-(1-cyanocyclobutyl)-N-methyl-1-[(2R)-2-methyl-3-methylsulfanylpropanoyl]piperidine-4-carboxamide?
The InChIKey is HKNYOKBPLGWPJT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H27N3O2S/c1-13(11-23-3)15(21)20-9-5-14(6-10-20)16(22)19(2)17(12-18)7-4-8-17/h13-14H,4-11H2,1-3H3/t13-/m0/s1.
What are the key properties of N-(1-cyanocyclobutyl)-N-methyl-1-[(2R)-2-methyl-3-methylsulfanylpropanoyl]piperidine-4-carboxamide?
N-(1-cyanocyclobutyl)-N-methyl-1-[(2R)-2-methyl-3-methylsulfanylpropanoyl]piperidine-4-carboxamide has a molecular weight of 337.49 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclobutyl)-N-methyl-1-[(2R)-2-methyl-3-methylsulfanylpropanoyl]piperidine-4-carboxamide is sourced from PubChem (CID 124889220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).