N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-2-methylthiolane-2-carboxamide

C16H20N2OS — CID 81452415

IUPACN-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-2-methylthiolane-2-carboxamide
SMILESCC1(C(=O)NCc2cccc(C#CCN)c2)CCCS1
InChIInChI=1S/C16H20N2OS/c1-16(8-4-10-20-16)15(19)18-12-14-6-2-5-13(11-14)7-3-9-17/h2,5-6,11H,4,8-10,12,17H2,1H3,(H,18,19)
InChIKeyDCROQFRUKPIMBZ-UHFFFAOYSA-N
MW288.42 g/mol
LogP1.90
Rot. Bonds3

About N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-2-methylthiolane-2-carboxamide

N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-2-methylthiolane-2-carboxamide (PubChem CID 81452415) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-2-methylthiolane-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-2-methylthiolane-2-carboxamide
PubChem CID81452415
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC NameN-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-2-methylthiolane-2-carboxamide
SMILESCC1(C(=O)NCc2cccc(C#CCN)c2)CCCS1
InChIInChI=1S/C16H20N2OS/c1-16(8-4-10-20-16)15(19)18-12-14-6-2-5-13(11-14)7-3-9-17/h2,5-6,11H,4,8-10,12,17H2,1H3,(H,18,19)
InChIKeyDCROQFRUKPIMBZ-UHFFFAOYSA-N
XLogP1.90
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Propanamide, 3,3'-thiobis[N-(phenylmethyl)-
CID 562133
3-(Acetylsulfanyl)-N-benzyl-2-methylpropanimidic acid
CID 2828749
2-Phenyl-1,3-thiazolidin-4-one
CID 290165
3-[3-(Dimethylamino)propyl]-2-(3-methylphenyl)-1,3-thiazolidin-4-one;hydrochloride
CID 49860523
N-[[3-[2-aminoethylsulfanyl(diphenyl)methyl]phenyl]methyl]acetamide
CID 57326782
S-[3-(benzylamino)-1-methyl-3-oxopropyl] ethanethioate
CID 2828750
5-Methyl-2-phenyl-1,3-thiazolidin-4-one
CID 2835856
2-[(3R,4R)-1-benzyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-methylacetamide
CID 46902744
N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-propylsulfanylacetamide
CID 53550207
2-Phenylthiazolidine-4-carboxylic acid hexylamide
CID 3064951
N-methyl-2-[5-methyl-2-(3-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]acetamide
CID 42814485
5-Ethyl-2-(4-fluorophenyl)-3-[3-(methylamino)propyl]-1,3-thiazolidin-4-one
CID 24715636

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-2-methylthiolane-2-carboxamide?
The IUPAC name of N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-2-methylthiolane-2-carboxamide (CID 81452415) is N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-2-methylthiolane-2-carboxamide.
What is the SMILES notation for N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-2-methylthiolane-2-carboxamide?
The canonical SMILES for N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-2-methylthiolane-2-carboxamide is CC1(C(=O)NCc2cccc(C#CCN)c2)CCCS1.
What is the InChIKey of N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-2-methylthiolane-2-carboxamide?
The InChIKey is DCROQFRUKPIMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS/c1-16(8-4-10-20-16)15(19)18-12-14-6-2-5-13(11-14)7-3-9-17/h2,5-6,11H,4,8-10,12,17H2,1H3,(H,18,19).
What are the key properties of N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-2-methylthiolane-2-carboxamide?
N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-2-methylthiolane-2-carboxamide has a molecular weight of 288.42 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-2-methylthiolane-2-carboxamide is sourced from PubChem (CID 81452415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).