2-[(4-cyano-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid

C17H21N3O2S — CID 659594

IUPAC2-[(4-cyano-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid
SMILESN#Cc1c(SCC(=O)O)nc(N2CCCCC2)c2c1CCCC2
InChIInChI=1S/C17H21N3O2S/c18-10-14-12-6-2-3-7-13(12)16(20-8-4-1-5-9-20)19-17(14)23-11-15(21)22/h1-9,11H2,(H,21,22)
InChIKeyLSWXIFZQTXXEQU-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.00
Rot. Bonds4

About 2-[(4-cyano-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid

2-[(4-cyano-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid (PubChem CID 659594) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-[(4-cyano-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(4-cyano-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid
PubChem CID659594
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name2-[(4-cyano-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid
SMILESN#Cc1c(SCC(=O)O)nc(N2CCCCC2)c2c1CCCC2
InChIInChI=1S/C17H21N3O2S/c18-10-14-12-6-2-3-7-13(12)16(20-8-4-1-5-9-20)19-17(14)23-11-15(21)22/h1-9,11H2,(H,21,22)
InChIKeyLSWXIFZQTXXEQU-UHFFFAOYSA-N
XLogP3.00
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(4-cyano-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

(4-Cyano-1-morpholin-4-yl-5,6,7,8-tetrahydro-isoquinolin-3-ylsulfanyl)-acetic acid
CID 3744304
1H-Thiopyrano[3,4-c]pyridine-5-carbonitrile, 3,4-dihydro-6-isopropylthio-8-morpholino-3,3-dimethyl-
CID 629376
Ethyl 2-[(4-cyano-6,6,7-trimethyl-1-morpholin-4-yl-5,8-dihydro-2,7-naphthyridin-3-yl)sulfanyl]acetate
CID 658586
2-{[4-Cyano-1-(piperidin-1-yl)-5,6,7,8-tetrahydroisoquinolin-3-yl]sulfanyl}propanoic acid
CID 659655
3-Ethylsulfanyl-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 708947
3,3-Dimethyl-8-morpholin-4-yl-6-propylsulfanyl-3,4-dihydro-1H-thiopyrano[3,4-c]pyridine-5-carbonitrile
CID 3800837
Methyl 2-[(4-cyano-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetate
CID 913088
3-Methylsulfanyl-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 2865028
Methyl {[4-cyano-1-(1-piperidinyl)-5,6,7,8-tetrahydro-3-isoquinolinyl]thio}acetate
CID 2894546
3-(Ethylthio)-1-morpholino-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 657960
1-Morpholino-3-(propylthio)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 658137
3-(2-Cyanoethylsulfanyl)-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 658830

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(4-cyano-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid (CID 659594) is 2-[(4-cyano-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(4-cyano-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(4-cyano-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid is N#Cc1c(SCC(=O)O)nc(N2CCCCC2)c2c1CCCC2.
What is the InChIKey of 2-[(4-cyano-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid?
The InChIKey is LSWXIFZQTXXEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c18-10-14-12-6-2-3-7-13(12)16(20-8-4-1-5-9-20)19-17(14)23-11-15(21)22/h1-9,11H2,(H,21,22).
What are the key properties of 2-[(4-cyano-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid?
2-[(4-cyano-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid has a molecular weight of 331.44 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid is sourced from PubChem (CID 659594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).