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

C15H18N4OS — CID 79998313

IUPAC5-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-[(1-methylimidazol-2-yl)methyl]thiophene-2-carboxamide
SMILESCc1cc(C(=O)N(C)Cc2nccn2C)sc1C#CCN
InChIInChI=1S/C15H18N4OS/c1-11-9-13(21-12(11)5-4-6-16)15(20)19(3)10-14-17-7-8-18(14)2/h7-9H,6,10,16H2,1-3H3
InChIKeySFDWWZWTBGPULZ-UHFFFAOYSA-N
MW302.40 g/mol
LogP1.37
Rot. Bonds3

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

5-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-[(1-methylimidazol-2-yl)methyl]thiophene-2-carboxamide (PubChem CID 79998313) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-[(1-methylimidazol-2-yl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-[(1-methylimidazol-2-yl)methyl]thiophene-2-carboxamide
PubChem CID79998313
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC Name5-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-[(1-methylimidazol-2-yl)methyl]thiophene-2-carboxamide
SMILESCc1cc(C(=O)N(C)Cc2nccn2C)sc1C#CCN
InChIInChI=1S/C15H18N4OS/c1-11-9-13(21-12(11)5-4-6-16)15(20)19(3)10-14-17-7-8-18(14)2/h7-9H,6,10,16H2,1-3H3
InChIKeySFDWWZWTBGPULZ-UHFFFAOYSA-N
XLogP1.37
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 51.37
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,4-dimethyl-N-[(1-methylimidazol-2-yl)methyl]thiophene-2-carboxamide?
The IUPAC name of 5-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-[(1-methylimidazol-2-yl)methyl]thiophene-2-carboxamide (CID 79998313) is 5-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-[(1-methylimidazol-2-yl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-[(1-methylimidazol-2-yl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-[(1-methylimidazol-2-yl)methyl]thiophene-2-carboxamide is Cc1cc(C(=O)N(C)Cc2nccn2C)sc1C#CCN.
What is the InChIKey of 5-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-[(1-methylimidazol-2-yl)methyl]thiophene-2-carboxamide?
The InChIKey is SFDWWZWTBGPULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS/c1-11-9-13(21-12(11)5-4-6-16)15(20)19(3)10-14-17-7-8-18(14)2/h7-9H,6,10,16H2,1-3H3.
What are the key properties of 5-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-[(1-methylimidazol-2-yl)methyl]thiophene-2-carboxamide?
5-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-[(1-methylimidazol-2-yl)methyl]thiophene-2-carboxamide has a molecular weight of 302.40 g/mol, XLogP of 1.37, 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,4-dimethyl-N-[(1-methylimidazol-2-yl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 79998313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).