3-(3-aminoprop-1-ynyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]thiophene-2-carboxamide

C13H13N3OS2 — CID 63801450

IUPAC3-(3-aminoprop-1-ynyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]thiophene-2-carboxamide
SMILESCc1csc(CNC(=O)c2sccc2C#CCN)n1
InChIInChI=1S/C13H13N3OS2/c1-9-8-19-11(16-9)7-15-13(17)12-10(3-2-5-14)4-6-18-12/h4,6,8H,5,7,14H2,1H3,(H,15,17)
InChIKeyBLCGWGFIAPPZMK-UHFFFAOYSA-N
MW291.40 g/mol
LogP1.75
Rot. Bonds3

About 3-(3-aminoprop-1-ynyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]thiophene-2-carboxamide

3-(3-aminoprop-1-ynyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]thiophene-2-carboxamide (PubChem CID 63801450) has the molecular formula C13H13N3OS2 and a molecular weight of 291.40 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]thiophene-2-carboxamide
PubChem CID63801450
Molecular FormulaC13H13N3OS2
Molecular Weight291.40 g/mol
Exact Mass291.05
IUPAC Name3-(3-aminoprop-1-ynyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]thiophene-2-carboxamide
SMILESCc1csc(CNC(=O)c2sccc2C#CCN)n1
InChIInChI=1S/C13H13N3OS2/c1-9-8-19-11(16-9)7-15-13(17)12-10(3-2-5-14)4-6-18-12/h4,6,8H,5,7,14H2,1H3,(H,15,17)
InChIKeyBLCGWGFIAPPZMK-UHFFFAOYSA-N
XLogP1.75
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 51.75
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-[(3-methyl-2-pyridinyl)methyl]thiophene-2-carboxamide
CID 63800239
N-(2-amino-2-oxoethyl)-3-(3-aminoprop-1-ynyl)thiophene-2-carboxamide
CID 63800896
3-(3-aminoprop-1-ynyl)-N-butylthiophene-2-carboxamide
CID 63800208
3-(3-aminoprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-carboxamide
CID 64524354
3-(3-aminoprop-1-ynyl)-N-(2,2-difluoroethyl)thiophene-2-carboxamide
CID 115408372
3-(3-aminoprop-1-ynyl)-N-[3-(methylamino)-3-oxopropyl]thiophene-2-carboxamide
CID 55238799
3-(3-aminoprop-1-ynyl)-N-(3-methylsulfonylpropyl)thiophene-2-carboxamide
CID 55238612
3-(3-aminoprop-1-ynyl)-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide
CID 63799364
3-(3-aminoprop-1-ynyl)-N-(2-methylsulfinylpropyl)thiophene-2-carboxamide
CID 113484459
3-(3-aminoprop-1-ynyl)-N-pyrimidin-2-ylthiophene-2-carboxamide
CID 63801441
3-(3-aminoprop-1-ynyl)-N-(3-methyl-2-pyridinyl)thiophene-2-carboxamide
CID 55239746
3-(3-aminoprop-1-ynyl)-N-[(3-cyanophenyl)methyl]thiophene-2-carboxamide
CID 63801283

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]thiophene-2-carboxamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]thiophene-2-carboxamide (CID 63801450) is 3-(3-aminoprop-1-ynyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]thiophene-2-carboxamide is Cc1csc(CNC(=O)c2sccc2C#CCN)n1.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]thiophene-2-carboxamide?
The InChIKey is BLCGWGFIAPPZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS2/c1-9-8-19-11(16-9)7-15-13(17)12-10(3-2-5-14)4-6-18-12/h4,6,8H,5,7,14H2,1H3,(H,15,17).
What are the key properties of 3-(3-aminoprop-1-ynyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]thiophene-2-carboxamide?
3-(3-aminoprop-1-ynyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]thiophene-2-carboxamide has a molecular weight of 291.40 g/mol, XLogP of 1.75, 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-[(4-methyl-1,3-thiazol-2-yl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 63801450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).