N-[5-(3-aminoprop-1-ynyl)-2-methoxyphenyl]-2-methylthiolane-2-carboxamide

C16H20N2O2S — CID 81453284

IUPACN-[5-(3-aminoprop-1-ynyl)-2-methoxyphenyl]-2-methylthiolane-2-carboxamide
SMILESCOc1ccc(C#CCN)cc1NC(=O)C1(C)CCCS1
InChIInChI=1S/C16H20N2O2S/c1-16(8-4-10-21-16)15(19)18-13-11-12(5-3-9-17)6-7-14(13)20-2/h6-7,11H,4,8-10,17H2,1-2H3,(H,18,19)
InChIKeyWMBVUVJOTHQCDA-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.23
Rot. Bonds3

About N-[5-(3-aminoprop-1-ynyl)-2-methoxyphenyl]-2-methylthiolane-2-carboxamide

N-[5-(3-aminoprop-1-ynyl)-2-methoxyphenyl]-2-methylthiolane-2-carboxamide (PubChem CID 81453284) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is N-[5-(3-aminoprop-1-ynyl)-2-methoxyphenyl]-2-methylthiolane-2-carboxamide.

Molecular Properties

Compound NameN-[5-(3-aminoprop-1-ynyl)-2-methoxyphenyl]-2-methylthiolane-2-carboxamide
PubChem CID81453284
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC NameN-[5-(3-aminoprop-1-ynyl)-2-methoxyphenyl]-2-methylthiolane-2-carboxamide
SMILESCOc1ccc(C#CCN)cc1NC(=O)C1(C)CCCS1
InChIInChI=1S/C16H20N2O2S/c1-16(8-4-10-21-16)15(19)18-13-11-12(5-3-9-17)6-7-14(13)20-2/h6-7,11H,4,8-10,17H2,1-2H3,(H,18,19)
InChIKeyWMBVUVJOTHQCDA-UHFFFAOYSA-N
XLogP2.23
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-3-[(2-methylthiolane-2-carbonyl)amino]benzoic acid
CID 81452306
N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2-methylthiolane-2-carboxamide
CID 81450919
N-(2-amino-4,5-dimethoxyphenyl)-2-methylthiolane-2-carboxamide
CID 81456391
N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-2-methylthiolane-2-carboxamide
CID 81452415
N-[5-(3-aminoprop-1-ynyl)-2-methoxyphenyl]-1-methylpyrazole-3-carboxamide
CID 103121306
N-(4-amino-2-bromophenyl)-2-methylthiolane-2-carboxamide
CID 81456576
1-(aminomethyl)-N-(5-bromo-2-methoxyphenyl)cycloheptane-1-carboxamide
CID 115444052
N-[2-(cyanomethoxy)phenyl]-2-methylthiolane-2-carboxamide
CID 81452315
4-amino-2-[(2-methylthiolane-2-carbonyl)amino]benzoic acid
CID 81455297
3-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-4-methoxybenzamide
CID 115434921
1-cyclopropyl-3-[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]urea
CID 62700814
methyl N-[5-(4-hydroxybut-1-ynyl)-2-methoxyphenyl]carbamate
CID 54966436

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-aminoprop-1-ynyl)-2-methoxyphenyl]-2-methylthiolane-2-carboxamide?
The IUPAC name of N-[5-(3-aminoprop-1-ynyl)-2-methoxyphenyl]-2-methylthiolane-2-carboxamide (CID 81453284) is N-[5-(3-aminoprop-1-ynyl)-2-methoxyphenyl]-2-methylthiolane-2-carboxamide.
What is the SMILES notation for N-[5-(3-aminoprop-1-ynyl)-2-methoxyphenyl]-2-methylthiolane-2-carboxamide?
The canonical SMILES for N-[5-(3-aminoprop-1-ynyl)-2-methoxyphenyl]-2-methylthiolane-2-carboxamide is COc1ccc(C#CCN)cc1NC(=O)C1(C)CCCS1.
What is the InChIKey of N-[5-(3-aminoprop-1-ynyl)-2-methoxyphenyl]-2-methylthiolane-2-carboxamide?
The InChIKey is WMBVUVJOTHQCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-16(8-4-10-21-16)15(19)18-13-11-12(5-3-9-17)6-7-14(13)20-2/h6-7,11H,4,8-10,17H2,1-2H3,(H,18,19).
What are the key properties of N-[5-(3-aminoprop-1-ynyl)-2-methoxyphenyl]-2-methylthiolane-2-carboxamide?
N-[5-(3-aminoprop-1-ynyl)-2-methoxyphenyl]-2-methylthiolane-2-carboxamide has a molecular weight of 304.42 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-aminoprop-1-ynyl)-2-methoxyphenyl]-2-methylthiolane-2-carboxamide is sourced from PubChem (CID 81453284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).