5-(3-aminoprop-1-ynyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)thiophene-2-carboxamide

C13H13N3OS2 — CID 55012421

IUPAC5-(3-aminoprop-1-ynyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)thiophene-2-carboxamide
SMILESCN(Cc1cscn1)C(=O)c1ccc(C#CCN)s1
InChIInChI=1S/C13H13N3OS2/c1-16(7-10-8-18-9-15-10)13(17)12-5-4-11(19-12)3-2-6-14/h4-5,8-9H,6-7,14H2,1H3
InChIKeyXWKHJPZGULHEAK-UHFFFAOYSA-N
MW291.40 g/mol
LogP1.79
Rot. Bonds3

About 5-(3-aminoprop-1-ynyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)thiophene-2-carboxamide

5-(3-aminoprop-1-ynyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)thiophene-2-carboxamide (PubChem CID 55012421) has the molecular formula C13H13N3OS2 and a molecular weight of 291.40 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(3-aminoprop-1-ynyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)thiophene-2-carboxamide
PubChem CID55012421
Molecular FormulaC13H13N3OS2
Molecular Weight291.40 g/mol
Exact Mass291.05
IUPAC Name5-(3-aminoprop-1-ynyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)thiophene-2-carboxamide
SMILESCN(Cc1cscn1)C(=O)c1ccc(C#CCN)s1
InChIInChI=1S/C13H13N3OS2/c1-16(7-10-8-18-9-15-10)13(17)12-5-4-11(19-12)3-2-6-14/h4-5,8-9H,6-7,14H2,1H3
InChIKeyXWKHJPZGULHEAK-UHFFFAOYSA-N
XLogP1.79
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoprop-1-ynyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)thiophene-2-carboxamide?
The IUPAC name of 5-(3-aminoprop-1-ynyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)thiophene-2-carboxamide (CID 55012421) is 5-(3-aminoprop-1-ynyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)thiophene-2-carboxamide?
The canonical SMILES for 5-(3-aminoprop-1-ynyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)thiophene-2-carboxamide is CN(Cc1cscn1)C(=O)c1ccc(C#CCN)s1.
What is the InChIKey of 5-(3-aminoprop-1-ynyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)thiophene-2-carboxamide?
The InChIKey is XWKHJPZGULHEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS2/c1-16(7-10-8-18-9-15-10)13(17)12-5-4-11(19-12)3-2-6-14/h4-5,8-9H,6-7,14H2,1H3.
What are the key properties of 5-(3-aminoprop-1-ynyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)thiophene-2-carboxamide?
5-(3-aminoprop-1-ynyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)thiophene-2-carboxamide has a molecular weight of 291.40 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminoprop-1-ynyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 55012421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).