N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide

C17H26N4O2S — CID 110947468

IUPACN-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESC/N=C(\NCCN1CCS(=O)(=O)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C17H26N4O2S/c1-18-17(19-7-9-20-10-12-24(22,23)13-11-20)21-8-6-15-4-2-3-5-16(15)14-21/h2-5H,6-14H2,1H3,(H,18,19)
InChIKeyOTNVNDRYVKADLX-UHFFFAOYSA-N
MW350.49 g/mol
LogP0.35
Rot. Bonds3

About N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide

N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide (PubChem CID 110947468) has the molecular formula C17H26N4O2S and a molecular weight of 350.49 g/mol. Its IUPAC name is N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide.

Molecular Properties

Compound NameN-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
PubChem CID110947468
Molecular FormulaC17H26N4O2S
Molecular Weight350.49 g/mol
Exact Mass350.18
IUPAC NameN-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESC/N=C(\NCCN1CCS(=O)(=O)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C17H26N4O2S/c1-18-17(19-7-9-20-10-12-24(22,23)13-11-20)21-8-6-15-4-2-3-5-16(15)14-21/h2-5H,6-14H2,1H3,(H,18,19)
InChIKeyOTNVNDRYVKADLX-UHFFFAOYSA-N
XLogP0.35
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946932
N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946940
N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111186066
N'-methyl-N-(2-methylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947191
3-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 110946784
N-(3-methoxypropyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947012
N-[3-(methanesulfonamido)propyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946804
N-[2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 110946707
N'-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 119115512
N-(2-imidazol-1-ylethyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947319
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111211752
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide
CID 111739486

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The IUPAC name of N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide (CID 110947468) is N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide.
What is the SMILES notation for N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The canonical SMILES for N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide is C/N=C(\NCCN1CCS(=O)(=O)CC1)N1CCc2ccccc2C1.
What is the InChIKey of N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The InChIKey is OTNVNDRYVKADLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2S/c1-18-17(19-7-9-20-10-12-24(22,23)13-11-20)21-8-6-15-4-2-3-5-16(15)14-21/h2-5H,6-14H2,1H3,(H,18,19).
What are the key properties of N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide has a molecular weight of 350.49 g/mol, XLogP of 0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide is sourced from PubChem (CID 110947468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).