N-[(4-ethylsulfanyloxan-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrochloride

C18H27ClN2O2S — CID 86813984

IUPACN-[(4-ethylsulfanyloxan-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrochloride
SMILESCCSC1(CNC(=O)C2NCCc3ccccc32)CCOCC1.Cl
InChIInChI=1S/C18H26N2O2S.ClH/c1-2-23-18(8-11-22-12-9-18)13-20-17(21)16-15-6-4-3-5-14(15)7-10-19-16;/h3-6,16,19H,2,7-13H2,1H3,(H,20,21);1H
InChIKeyXUTQAJKXSZVUNP-UHFFFAOYSA-N
MW370.95 g/mol
LogP2.71
Rot. Bonds5

About N-[(4-ethylsulfanyloxan-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrochloride

N-[(4-ethylsulfanyloxan-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrochloride (PubChem CID 86813984) has the molecular formula C18H27ClN2O2S and a molecular weight of 370.95 g/mol. Its IUPAC name is N-[(4-ethylsulfanyloxan-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(4-ethylsulfanyloxan-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrochloride
PubChem CID86813984
Molecular FormulaC18H27ClN2O2S
Molecular Weight370.95 g/mol
Exact Mass370.15
IUPAC NameN-[(4-ethylsulfanyloxan-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrochloride
SMILESCCSC1(CNC(=O)C2NCCc3ccccc32)CCOCC1.Cl
InChIInChI=1S/C18H26N2O2S.ClH/c1-2-23-18(8-11-22-12-9-18)13-20-17(21)16-15-6-4-3-5-14(15)7-10-19-16;/h3-6,16,19H,2,7-13H2,1H3,(H,20,21);1H
InChIKeyXUTQAJKXSZVUNP-UHFFFAOYSA-N
XLogP2.71
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.95
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfanyloxan-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrochloride?
The IUPAC name of N-[(4-ethylsulfanyloxan-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrochloride (CID 86813984) is N-[(4-ethylsulfanyloxan-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrochloride.
What is the SMILES notation for N-[(4-ethylsulfanyloxan-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrochloride?
The canonical SMILES for N-[(4-ethylsulfanyloxan-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrochloride is CCSC1(CNC(=O)C2NCCc3ccccc32)CCOCC1.Cl.
What is the InChIKey of N-[(4-ethylsulfanyloxan-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrochloride?
The InChIKey is XUTQAJKXSZVUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2S.ClH/c1-2-23-18(8-11-22-12-9-18)13-20-17(21)16-15-6-4-3-5-14(15)7-10-19-16;/h3-6,16,19H,2,7-13H2,1H3,(H,20,21);1H.
What are the key properties of N-[(4-ethylsulfanyloxan-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrochloride?
N-[(4-ethylsulfanyloxan-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrochloride has a molecular weight of 370.95 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylsulfanyloxan-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrochloride is sourced from PubChem (CID 86813984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).