3-(3-aminoprop-1-ynyl)-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]thiophene-2-carboxamide

C15H17N3O2S — CID 79230881

IUPAC3-(3-aminoprop-1-ynyl)-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]thiophene-2-carboxamide
SMILESCc1noc(C)c1C(C)NC(=O)c1sccc1C#CCN
InChIInChI=1S/C15H17N3O2S/c1-9(13-10(2)18-20-11(13)3)17-15(19)14-12(5-4-7-16)6-8-21-14/h6,8-9H,7,16H2,1-3H3,(H,17,19)
InChIKeyGQELWOBIVNXZRR-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.15
Rot. Bonds3

About 3-(3-aminoprop-1-ynyl)-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]thiophene-2-carboxamide

3-(3-aminoprop-1-ynyl)-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]thiophene-2-carboxamide (PubChem CID 79230881) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]thiophene-2-carboxamide
PubChem CID79230881
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name3-(3-aminoprop-1-ynyl)-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]thiophene-2-carboxamide
SMILESCc1noc(C)c1C(C)NC(=O)c1sccc1C#CCN
InChIInChI=1S/C15H17N3O2S/c1-9(13-10(2)18-20-11(13)3)17-15(19)14-12(5-4-7-16)6-8-21-14/h6,8-9H,7,16H2,1-3H3,(H,17,19)
InChIKeyGQELWOBIVNXZRR-UHFFFAOYSA-N
XLogP2.15
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-aminoprop-1-ynyl)-N-(1-pyridin-4-ylethyl)thiophene-2-carboxamide
CID 63799852
3-(3-aminoprop-1-ynyl)-N-(4-methylpentan-2-yl)thiophene-2-carboxamide
CID 63801608
3-(3-aminoprop-1-ynyl)-N-(1-methylsulfonylpropan-2-yl)thiophene-2-carboxamide
CID 64641904
3-(3-aminoprop-1-ynyl)-N-hexan-3-ylthiophene-2-carboxamide
CID 63800405
3-(3-aminoprop-1-ynyl)-N-[1-oxo-1-(propylamino)propan-2-yl]thiophene-2-carboxamide
CID 63799865
1-[(1S)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea
CID 96546435
3-(3-aminoprop-1-ynyl)-N-(2-methylsulfinylpropyl)thiophene-2-carboxamide
CID 113484459
3-(3-aminoprop-1-ynyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]thiophene-2-carboxamide
CID 63801450
3-(3-hydroxyprop-1-ynyl)-N-(1-thiophen-3-ylethyl)thiophene-2-carboxamide
CID 63796815
3-(3-aminoprop-1-ynyl)-N-pyrimidin-2-ylthiophene-2-carboxamide
CID 63801441
3-(3-aminoprop-1-ynyl)-N-butan-2-yl-N-methylthiophene-2-carboxamide
CID 63801444
3-(3-aminoprop-1-ynyl)-N-(3-methyl-2-pyridinyl)thiophene-2-carboxamide
CID 55239746

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]thiophene-2-carboxamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]thiophene-2-carboxamide (CID 79230881) is 3-(3-aminoprop-1-ynyl)-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]thiophene-2-carboxamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]thiophene-2-carboxamide is Cc1noc(C)c1C(C)NC(=O)c1sccc1C#CCN.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]thiophene-2-carboxamide?
The InChIKey is GQELWOBIVNXZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-9(13-10(2)18-20-11(13)3)17-15(19)14-12(5-4-7-16)6-8-21-14/h6,8-9H,7,16H2,1-3H3,(H,17,19).
What are the key properties of 3-(3-aminoprop-1-ynyl)-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]thiophene-2-carboxamide?
3-(3-aminoprop-1-ynyl)-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]thiophene-2-carboxamide has a molecular weight of 303.39 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminoprop-1-ynyl)-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 79230881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).