(3R,5R)-N-(5-aminopentyl)-5-(sulfanylmethyl)thiolane-3-carboxamide;hydrochloride

C11H23ClN2OS2 — CID 86747638

IUPAC(3R,5R)-N-(5-aminopentyl)-5-(sulfanylmethyl)thiolane-3-carboxamide;hydrochloride
SMILESCl.NCCCCCNC(=O)[C@@H]1CS[C@@H](CS)C1
InChIInChI=1S/C11H22N2OS2.ClH/c12-4-2-1-3-5-13-11(14)9-6-10(7-15)16-8-9;/h9-10,15H,1-8,12H2,(H,13,14);1H/t9-,10+;/m0./s1
InChIKeyIEUICDHKBFUESU-BAUSSPIASA-N
MW298.91 g/mol
LogP1.70
Rot. Bonds7

About (3R,5R)-N-(5-aminopentyl)-5-(sulfanylmethyl)thiolane-3-carboxamide;hydrochloride

(3R,5R)-N-(5-aminopentyl)-5-(sulfanylmethyl)thiolane-3-carboxamide;hydrochloride (PubChem CID 86747638) has the molecular formula C11H23ClN2OS2 and a molecular weight of 298.91 g/mol. Its IUPAC name is (3R,5R)-N-(5-aminopentyl)-5-(sulfanylmethyl)thiolane-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,5R)-N-(5-aminopentyl)-5-(sulfanylmethyl)thiolane-3-carboxamide;hydrochloride
PubChem CID86747638
Molecular FormulaC11H23ClN2OS2
Molecular Weight298.91 g/mol
Exact Mass298.09
IUPAC Name(3R,5R)-N-(5-aminopentyl)-5-(sulfanylmethyl)thiolane-3-carboxamide;hydrochloride
SMILESCl.NCCCCCNC(=O)[C@@H]1CS[C@@H](CS)C1
InChIInChI=1S/C11H22N2OS2.ClH/c12-4-2-1-3-5-13-11(14)9-6-10(7-15)16-8-9;/h9-10,15H,1-8,12H2,(H,13,14);1H/t9-,10+;/m0./s1
InChIKeyIEUICDHKBFUESU-BAUSSPIASA-N
XLogP1.70
TPSA55.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.91
LogP ≤ 51.70
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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Related Compounds

S-[2-[(6-amino-6-oxohexyl)carbamoyl]-4-methylpentyl] ethanethioate
CID 12769076
(3R,5R)-N-(5-aminopentyl)-5-(sulfanylmethyl)thiolane-3-carboxamide
CID 53680330
(3R,5R)-N-[5-(methylamino)pentyl]-5-(sulfanylmethyl)thiolane-3-carboxamide
CID 54341716
N-(5-methylhexyl)thiolane-2-carboxamide
CID 71250254
2-(15-Methyl-3,10-dioxo-1,12-dithia-4,9-diazacyclohexadec-14-yl)-3-sulfanylpropanamide
CID 122664378
2-(3,10-Dioxo-1,12-dithia-4,9-diazacyclohexadec-14-yl)-3-sulfanylpropanamide
CID 122667283
4-methyl-N-(6-methylsulfanylhexyl)pentanamide
CID 126587258
2-Butyl-5-(2-methylpropyl)-1,3-thiazolidin-4-one
CID 141025823
2-Butyl-5-propan-2-yl-1,3-thiazolidin-4-one
CID 141025829
(2R)-4-methyl-N-propan-2-yl-2-(propan-2-ylsulfanylmethyl)pentanamide
CID 148078961
N-(5-aminopentyl)thiolane-3-carboxamide
CID 149010964
5-(azetidin-3-ylsulfanyl)-4-methyl-N-[2-(2-methylpropylsulfanyl)ethyl]pentanamide
CID 155183386

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-N-(5-aminopentyl)-5-(sulfanylmethyl)thiolane-3-carboxamide;hydrochloride?
The IUPAC name of (3R,5R)-N-(5-aminopentyl)-5-(sulfanylmethyl)thiolane-3-carboxamide;hydrochloride (CID 86747638) is (3R,5R)-N-(5-aminopentyl)-5-(sulfanylmethyl)thiolane-3-carboxamide;hydrochloride.
What is the SMILES notation for (3R,5R)-N-(5-aminopentyl)-5-(sulfanylmethyl)thiolane-3-carboxamide;hydrochloride?
The canonical SMILES for (3R,5R)-N-(5-aminopentyl)-5-(sulfanylmethyl)thiolane-3-carboxamide;hydrochloride is Cl.NCCCCCNC(=O)[C@@H]1CS[C@@H](CS)C1.
What is the InChIKey of (3R,5R)-N-(5-aminopentyl)-5-(sulfanylmethyl)thiolane-3-carboxamide;hydrochloride?
The InChIKey is IEUICDHKBFUESU-BAUSSPIASA-N. The full InChI is InChI=1S/C11H22N2OS2.ClH/c12-4-2-1-3-5-13-11(14)9-6-10(7-15)16-8-9;/h9-10,15H,1-8,12H2,(H,13,14);1H/t9-,10+;/m0./s1.
What are the key properties of (3R,5R)-N-(5-aminopentyl)-5-(sulfanylmethyl)thiolane-3-carboxamide;hydrochloride?
(3R,5R)-N-(5-aminopentyl)-5-(sulfanylmethyl)thiolane-3-carboxamide;hydrochloride has a molecular weight of 298.91 g/mol, XLogP of 1.70, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-N-(5-aminopentyl)-5-(sulfanylmethyl)thiolane-3-carboxamide;hydrochloride is sourced from PubChem (CID 86747638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).