N-[1-(1-sulfanylethyl)piperidin-4-yl]pyrrolidine-1-carboxamide

C12H23N3OS — CID 126759815

IUPACN-[1-(1-sulfanylethyl)piperidin-4-yl]pyrrolidine-1-carboxamide
SMILESCC(S)N1CCC(NC(=O)N2CCCC2)CC1
InChIInChI=1S/C12H23N3OS/c1-10(17)14-8-4-11(5-9-14)13-12(16)15-6-2-3-7-15/h10-11,17H,2-9H2,1H3,(H,13,16)
InChIKeyHCHPOPJTTHSCFW-UHFFFAOYSA-N
MW257.40 g/mol
LogP1.53
Rot. Bonds2

About N-[1-(1-sulfanylethyl)piperidin-4-yl]pyrrolidine-1-carboxamide

N-[1-(1-sulfanylethyl)piperidin-4-yl]pyrrolidine-1-carboxamide (PubChem CID 126759815) has the molecular formula C12H23N3OS and a molecular weight of 257.40 g/mol. Its IUPAC name is N-[1-(1-sulfanylethyl)piperidin-4-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[1-(1-sulfanylethyl)piperidin-4-yl]pyrrolidine-1-carboxamide
PubChem CID126759815
Molecular FormulaC12H23N3OS
Molecular Weight257.40 g/mol
Exact Mass257.16
IUPAC NameN-[1-(1-sulfanylethyl)piperidin-4-yl]pyrrolidine-1-carboxamide
SMILESCC(S)N1CCC(NC(=O)N2CCCC2)CC1
InChIInChI=1S/C12H23N3OS/c1-10(17)14-8-4-11(5-9-14)13-12(16)15-6-2-3-7-15/h10-11,17H,2-9H2,1H3,(H,13,16)
InChIKeyHCHPOPJTTHSCFW-UHFFFAOYSA-N
XLogP1.53
TPSA35.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-sulfanylethyl)piperidin-4-yl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[1-(1-sulfanylethyl)piperidin-4-yl]pyrrolidine-1-carboxamide (CID 126759815) is N-[1-(1-sulfanylethyl)piperidin-4-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[1-(1-sulfanylethyl)piperidin-4-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[1-(1-sulfanylethyl)piperidin-4-yl]pyrrolidine-1-carboxamide is CC(S)N1CCC(NC(=O)N2CCCC2)CC1.
What is the InChIKey of N-[1-(1-sulfanylethyl)piperidin-4-yl]pyrrolidine-1-carboxamide?
The InChIKey is HCHPOPJTTHSCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3OS/c1-10(17)14-8-4-11(5-9-14)13-12(16)15-6-2-3-7-15/h10-11,17H,2-9H2,1H3,(H,13,16).
What are the key properties of N-[1-(1-sulfanylethyl)piperidin-4-yl]pyrrolidine-1-carboxamide?
N-[1-(1-sulfanylethyl)piperidin-4-yl]pyrrolidine-1-carboxamide has a molecular weight of 257.40 g/mol, XLogP of 1.53, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-sulfanylethyl)piperidin-4-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 126759815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).