N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide

C15H13N3O2S — CID 60804084

IUPACN-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESNCC#Cc1cnc(NC(=O)C2Cc3ccccc3O2)s1
InChIInChI=1S/C15H13N3O2S/c16-7-3-5-11-9-17-15(21-11)18-14(19)13-8-10-4-1-2-6-12(10)20-13/h1-2,4,6,9,13H,7-8,16H2,(H,17,18,19)
InChIKeyJWKZCXMOFNGPMR-UHFFFAOYSA-N
MW299.36 g/mol
LogP1.40
Rot. Bonds2

About N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide

N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 60804084) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID60804084
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC NameN-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESNCC#Cc1cnc(NC(=O)C2Cc3ccccc3O2)s1
InChIInChI=1S/C15H13N3O2S/c16-7-3-5-11-9-17-15(21-11)18-14(19)13-8-10-4-1-2-6-12(10)20-13/h1-2,4,6,9,13H,7-8,16H2,(H,17,18,19)
InChIKeyJWKZCXMOFNGPMR-UHFFFAOYSA-N
XLogP1.40
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 51.40
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

N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 60802028
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]oxane-4-carboxamide
CID 60804255
N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 55614121
N-[5-(aminomethyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 62353915
(2R)-N-(4-methyl-1,3-thiazol-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 26690824
N-[4-(aminomethyl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 18070767
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-methylbutanamide
CID 60803559
N-(4-acetyl-1,3-thiazol-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 47121329
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide
CID 64905803
N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 18089719
N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 64558448
N-(4-cyclopropyl-1,3-thiazol-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 47163706

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide (CID 60804084) is N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide is NCC#Cc1cnc(NC(=O)C2Cc3ccccc3O2)s1.
What is the InChIKey of N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is JWKZCXMOFNGPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c16-7-3-5-11-9-17-15(21-11)18-14(19)13-8-10-4-1-2-6-12(10)20-13/h1-2,4,6,9,13H,7-8,16H2,(H,17,18,19).
What are the key properties of N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide?
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 299.36 g/mol, XLogP of 1.40, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 60804084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).