N-(1,1-dioxothiolan-3-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C14H18N2O3S — CID 24698231

IUPACN-(1,1-dioxothiolan-3-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)C1Cc2ccccc2CN1
InChIInChI=1S/C14H18N2O3S/c17-14(16-12-5-6-20(18,19)9-12)13-7-10-3-1-2-4-11(10)8-15-13/h1-4,12-13,15H,5-9H2,(H,16,17)
InChIKeyBEAFZAAVHUTCLN-UHFFFAOYSA-N
MW294.38 g/mol
LogP0.00
Rot. Bonds2

About N-(1,1-dioxothiolan-3-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

N-(1,1-dioxothiolan-3-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 24698231) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID24698231
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC NameN-(1,1-dioxothiolan-3-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)C1Cc2ccccc2CN1
InChIInChI=1S/C14H18N2O3S/c17-14(16-12-5-6-20(18,19)9-12)13-7-10-3-1-2-4-11(10)8-15-13/h1-4,12-13,15H,5-9H2,(H,16,17)
InChIKeyBEAFZAAVHUTCLN-UHFFFAOYSA-N
XLogP0.00
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-(3,4-dimethylcyclohexyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896600
N-(3-methylcyclohexyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119285436
N-(2-methyloxolan-3-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 82729225
N-(2,3-dimethylcyclohexyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 43185707
N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride
CID 119853482
(3S)-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896194
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea
CID 94172015
N-(1-cyclohexylethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 62407046
(3S)-N-(1-methyl-2-oxopyrrolidin-3-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 106255764
(3R)-N-(2-cyanocyclopentyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 62963639
N-(2-oxopiperidin-3-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119307988
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 24698231) is N-(1,1-dioxothiolan-3-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is O=C(NC1CCS(=O)(=O)C1)C1Cc2ccccc2CN1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is BEAFZAAVHUTCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c17-14(16-12-5-6-20(18,19)9-12)13-7-10-3-1-2-4-11(10)8-15-13/h1-4,12-13,15H,5-9H2,(H,16,17).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
N-(1,1-dioxothiolan-3-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 294.38 g/mol, XLogP of 0.00, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 24698231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).