(3R,5R)-N-[5-(methylamino)pentyl]-5-(sulfanylmethyl)thiolane-3-carboxamide

C12H24N2OS2 — CID 54341716

IUPAC(3R,5R)-N-[5-(methylamino)pentyl]-5-(sulfanylmethyl)thiolane-3-carboxamide
SMILESCNCCCCCNC(=O)[C@@H]1CS[C@@H](CS)C1
InChIInChI=1S/C12H24N2OS2/c1-13-5-3-2-4-6-14-12(15)10-7-11(8-16)17-9-10/h10-11,13,16H,2-9H2,1H3,(H,14,15)/t10-,11+/m0/s1
InChIKeyTZKRDDGVMYXLCG-WDEREUQCSA-N
MW276.47 g/mol
LogP1.54
Rot. Bonds8

About (3R,5R)-N-[5-(methylamino)pentyl]-5-(sulfanylmethyl)thiolane-3-carboxamide

(3R,5R)-N-[5-(methylamino)pentyl]-5-(sulfanylmethyl)thiolane-3-carboxamide (PubChem CID 54341716) has the molecular formula C12H24N2OS2 and a molecular weight of 276.47 g/mol. Its IUPAC name is (3R,5R)-N-[5-(methylamino)pentyl]-5-(sulfanylmethyl)thiolane-3-carboxamide.

Molecular Properties

Compound Name(3R,5R)-N-[5-(methylamino)pentyl]-5-(sulfanylmethyl)thiolane-3-carboxamide
PubChem CID54341716
Molecular FormulaC12H24N2OS2
Molecular Weight276.47 g/mol
Exact Mass276.13
IUPAC Name(3R,5R)-N-[5-(methylamino)pentyl]-5-(sulfanylmethyl)thiolane-3-carboxamide
SMILESCNCCCCCNC(=O)[C@@H]1CS[C@@H](CS)C1
InChIInChI=1S/C12H24N2OS2/c1-13-5-3-2-4-6-14-12(15)10-7-11(8-16)17-9-10/h10-11,13,16H,2-9H2,1H3,(H,14,15)/t10-,11+/m0/s1
InChIKeyTZKRDDGVMYXLCG-WDEREUQCSA-N
XLogP1.54
TPSA41.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.47
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-N-[5-(methylamino)pentyl]-5-(sulfanylmethyl)thiolane-3-carboxamide?
The IUPAC name of (3R,5R)-N-[5-(methylamino)pentyl]-5-(sulfanylmethyl)thiolane-3-carboxamide (CID 54341716) is (3R,5R)-N-[5-(methylamino)pentyl]-5-(sulfanylmethyl)thiolane-3-carboxamide.
What is the SMILES notation for (3R,5R)-N-[5-(methylamino)pentyl]-5-(sulfanylmethyl)thiolane-3-carboxamide?
The canonical SMILES for (3R,5R)-N-[5-(methylamino)pentyl]-5-(sulfanylmethyl)thiolane-3-carboxamide is CNCCCCCNC(=O)[C@@H]1CS[C@@H](CS)C1.
What is the InChIKey of (3R,5R)-N-[5-(methylamino)pentyl]-5-(sulfanylmethyl)thiolane-3-carboxamide?
The InChIKey is TZKRDDGVMYXLCG-WDEREUQCSA-N. The full InChI is InChI=1S/C12H24N2OS2/c1-13-5-3-2-4-6-14-12(15)10-7-11(8-16)17-9-10/h10-11,13,16H,2-9H2,1H3,(H,14,15)/t10-,11+/m0/s1.
What are the key properties of (3R,5R)-N-[5-(methylamino)pentyl]-5-(sulfanylmethyl)thiolane-3-carboxamide?
(3R,5R)-N-[5-(methylamino)pentyl]-5-(sulfanylmethyl)thiolane-3-carboxamide has a molecular weight of 276.47 g/mol, XLogP of 1.54, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-N-[5-(methylamino)pentyl]-5-(sulfanylmethyl)thiolane-3-carboxamide is sourced from PubChem (CID 54341716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).