N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]thiolane-3-carboxamide

C14H15ClN2OS — CID 81270599

IUPACN-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]thiolane-3-carboxamide
SMILESNCC#Cc1cc(Cl)ccc1NC(=O)C1CCSC1
InChIInChI=1S/C14H15ClN2OS/c15-12-3-4-13(10(8-12)2-1-6-16)17-14(18)11-5-7-19-9-11/h3-4,8,11H,5-7,9,16H2,(H,17,18)
InChIKeyGGQANKMWGPRUNF-UHFFFAOYSA-N
MW294.81 g/mol
LogP2.34
Rot. Bonds2

About N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]thiolane-3-carboxamide

N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]thiolane-3-carboxamide (PubChem CID 81270599) has the molecular formula C14H15ClN2OS and a molecular weight of 294.81 g/mol. Its IUPAC name is N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]thiolane-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]thiolane-3-carboxamide
PubChem CID81270599
Molecular FormulaC14H15ClN2OS
Molecular Weight294.81 g/mol
Exact Mass294.06
IUPAC NameN-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]thiolane-3-carboxamide
SMILESNCC#Cc1cc(Cl)ccc1NC(=O)C1CCSC1
InChIInChI=1S/C14H15ClN2OS/c15-12-3-4-13(10(8-12)2-1-6-16)17-14(18)11-5-7-19-9-11/h3-4,8,11H,5-7,9,16H2,(H,17,18)
InChIKeyGGQANKMWGPRUNF-UHFFFAOYSA-N
XLogP2.34
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.81
LogP ≤ 52.34
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-(3-aminoprop-1-ynyl)-4-chlorophenyl]oxolane-3-carboxamide
CID 81271078
N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]cyclopropanecarboxamide
CID 81263993
1-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-cyclohexylurea
CID 81280608
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-1,4-dioxane-2-carboxamide
CID 81270841
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-chlorothiophene-2-carboxamide
CID 81270986
N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]cycloheptanecarboxamide
CID 62589276
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2,2-dimethylbutanamide
CID 81271509
N-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]-2-oxo-1,3-thiazolidine-4-carboxamide
CID 60805013
N-(3,5-dichloro-2-hydroxyphenyl)thiolane-3-carboxamide
CID 104625878
N-[2-(aminomethyl)phenyl]thiolane-3-carboxamide
CID 64884692
N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]cyclopentanecarboxamide
CID 62910082
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-methoxy-3-methylbutanamide
CID 103021993

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]thiolane-3-carboxamide?
The IUPAC name of N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]thiolane-3-carboxamide (CID 81270599) is N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]thiolane-3-carboxamide.
What is the SMILES notation for N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]thiolane-3-carboxamide?
The canonical SMILES for N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]thiolane-3-carboxamide is NCC#Cc1cc(Cl)ccc1NC(=O)C1CCSC1.
What is the InChIKey of N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]thiolane-3-carboxamide?
The InChIKey is GGQANKMWGPRUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2OS/c15-12-3-4-13(10(8-12)2-1-6-16)17-14(18)11-5-7-19-9-11/h3-4,8,11H,5-7,9,16H2,(H,17,18).
What are the key properties of N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]thiolane-3-carboxamide?
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]thiolane-3-carboxamide has a molecular weight of 294.81 g/mol, XLogP of 2.34, 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)-4-chlorophenyl]thiolane-3-carboxamide is sourced from PubChem (CID 81270599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).