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

C15H12N2O3S — CID 60802028

IUPACN-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESO=C(Nc1ncc(C#CCO)s1)C1Cc2ccccc2O1
InChIInChI=1S/C15H12N2O3S/c18-7-3-5-11-9-16-15(21-11)17-14(19)13-8-10-4-1-2-6-12(10)20-13/h1-2,4,6,9,13,18H,7-8H2,(H,16,17,19)
InChIKeyOOHYEVZYGIPKMW-UHFFFAOYSA-N
MW300.34 g/mol
LogP1.43
Rot. Bonds2

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

N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 60802028) has the molecular formula C15H12N2O3S and a molecular weight of 300.34 g/mol. Its IUPAC name is N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID60802028
Molecular FormulaC15H12N2O3S
Molecular Weight300.34 g/mol
Exact Mass300.06
IUPAC NameN-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESO=C(Nc1ncc(C#CCO)s1)C1Cc2ccccc2O1
InChIInChI=1S/C15H12N2O3S/c18-7-3-5-11-9-16-15(21-11)17-14(19)13-8-10-4-1-2-6-12(10)20-13/h1-2,4,6,9,13,18H,7-8H2,(H,16,17,19)
InChIKeyOOHYEVZYGIPKMW-UHFFFAOYSA-N
XLogP1.43
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 51.43
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-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 60804084
N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]oxane-2-carboxamide
CID 62213558
N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 55614121
N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 18089719
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 51230111
(2R)-N-(4-methyl-1,3-thiazol-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 26690824
N-(5-chloro-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 43044046
N-[5-(aminomethyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 62353915
N-(2-chlorophenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 18089270
N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-4-methylpentanamide
CID 60800501
(2R)-N-cycloheptyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 9082273
N-(4-acetyl-1,3-thiazol-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 47121329

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide (CID 60802028) is N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide is O=C(Nc1ncc(C#CCO)s1)C1Cc2ccccc2O1.
What is the InChIKey of N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is OOHYEVZYGIPKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3S/c18-7-3-5-11-9-16-15(21-11)17-14(19)13-8-10-4-1-2-6-12(10)20-13/h1-2,4,6,9,13,18H,7-8H2,(H,16,17,19).
What are the key properties of N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide?
N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 300.34 g/mol, XLogP of 1.43, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 60802028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).