N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]thiolane-2-carboxamide

C15H18N2OS — CID 82766126

IUPACN-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]thiolane-2-carboxamide
SMILESCc1ccc(C#CCN)c(NC(=O)C2CCCS2)c1
InChIInChI=1S/C15H18N2OS/c1-11-6-7-12(4-2-8-16)13(10-11)17-15(18)14-5-3-9-19-14/h6-7,10,14H,3,5,8-9,16H2,1H3,(H,17,18)
InChIKeyDQJSKQNBFOSVHJ-UHFFFAOYSA-N
MW274.39 g/mol
LogP2.14
Rot. Bonds2

About N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]thiolane-2-carboxamide

N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]thiolane-2-carboxamide (PubChem CID 82766126) has the molecular formula C15H18N2OS and a molecular weight of 274.39 g/mol. Its IUPAC name is N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]thiolane-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]thiolane-2-carboxamide
PubChem CID82766126
Molecular FormulaC15H18N2OS
Molecular Weight274.39 g/mol
Exact Mass274.11
IUPAC NameN-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]thiolane-2-carboxamide
SMILESCc1ccc(C#CCN)c(NC(=O)C2CCCS2)c1
InChIInChI=1S/C15H18N2OS/c1-11-6-7-12(4-2-8-16)13(10-11)17-15(18)14-5-3-9-19-14/h6-7,10,14H,3,5,8-9,16H2,1H3,(H,17,18)
InChIKeyDQJSKQNBFOSVHJ-UHFFFAOYSA-N
XLogP2.14
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 52.14
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

N-(2,4-dimethylphenyl)thiolane-2-carboxamide
CID 110857194
N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-methylpiperidine-1-carboxamide
CID 82750737
N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-5-methyloxolane-3-carboxamide
CID 114826639
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]cyclobutanecarboxamide
CID 82767269
N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]thiane-2-carboxamide
CID 80594944
N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-1-ethylcyclopentane-1-carboxamide
CID 82750507
N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-1,2-oxazole-3-carboxamide
CID 82766056
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]bicyclo[4.1.0]heptane-7-carboxamide
CID 82746849
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 82766659
N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-2,5-dibromothiophene-3-carboxamide
CID 107964056
N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]cyclopropanecarboxamide
CID 82767048
N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-methylthiophene-2-carboxamide
CID 82766055

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]thiolane-2-carboxamide?
The IUPAC name of N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]thiolane-2-carboxamide (CID 82766126) is N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]thiolane-2-carboxamide.
What is the SMILES notation for N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]thiolane-2-carboxamide?
The canonical SMILES for N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]thiolane-2-carboxamide is Cc1ccc(C#CCN)c(NC(=O)C2CCCS2)c1.
What is the InChIKey of N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]thiolane-2-carboxamide?
The InChIKey is DQJSKQNBFOSVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS/c1-11-6-7-12(4-2-8-16)13(10-11)17-15(18)14-5-3-9-19-14/h6-7,10,14H,3,5,8-9,16H2,1H3,(H,17,18).
What are the key properties of N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]thiolane-2-carboxamide?
N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]thiolane-2-carboxamide has a molecular weight of 274.39 g/mol, XLogP of 2.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]thiolane-2-carboxamide is sourced from PubChem (CID 82766126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).