(3S)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C15H22N2O2S — CID 106311001

IUPAC(3S)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESO=C(NCCSCCCO)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C15H22N2O2S/c18-7-3-8-20-9-6-16-15(19)14-10-12-4-1-2-5-13(12)11-17-14/h1-2,4-5,14,17-18H,3,6-11H2,(H,16,19)/t14-/m0/s1
InChIKeyTZQLYSWHLAZHMS-AWEZNQCLSA-N
MW294.42 g/mol
LogP0.93
Rot. Bonds7

About (3S)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3S)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 106311001) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is (3S)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID106311001
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name(3S)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESO=C(NCCSCCCO)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C15H22N2O2S/c18-7-3-8-20-9-6-16-15(19)14-10-12-4-1-2-5-13(12)11-17-14/h1-2,4-5,14,17-18H,3,6-11H2,(H,16,19)/t14-/m0/s1
InChIKeyTZQLYSWHLAZHMS-AWEZNQCLSA-N
XLogP0.93
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(2-hydroxyethoxy)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61275820
N-pentyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24699121
N-[2-(3-hydroxypropylsulfanyl)ethyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 106305884
(3S)-N-(3-methylsulfonylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 93451421
(3S)-N-(3-sulfamoylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896423
5-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid
CID 103869585
(3S)-N-(5-amino-5-oxopentyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 106235752
(3R)-N-(4-methylpentyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61158740
N-(3-amino-3-oxopropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 43553630
(3R)-N-(3-cyanopropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 62665883
(3R)-N-pent-4-ynyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 106222105
N-(3-methoxypropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 4903679

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 106311001) is (3S)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is O=C(NCCSCCCO)[C@@H]1Cc2ccccc2CN1.
What is the InChIKey of (3S)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is TZQLYSWHLAZHMS-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H22N2O2S/c18-7-3-8-20-9-6-16-15(19)14-10-12-4-1-2-5-13(12)11-17-14/h1-2,4-5,14,17-18H,3,6-11H2,(H,16,19)/t14-/m0/s1.
What are the key properties of (3S)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3S)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 294.42 g/mol, XLogP of 0.93, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 106311001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).