N-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N,2-dimethyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide

C18H22N2O3S — CID 125174729

IUPACN-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N,2-dimethyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide
SMILESCc1nc([C@H](C)N(C)C(=O)c2c(C)oc3c2C(=O)CCC3)c(C)s1
InChIInChI=1S/C18H22N2O3S/c1-9(17-11(3)24-12(4)19-17)20(5)18(22)15-10(2)23-14-8-6-7-13(21)16(14)15/h9H,6-8H2,1-5H3/t9-/m0/s1
InChIKeyGWYSJSVSQFHCQB-VIFPVBQESA-N
MW346.45 g/mol
LogP4.01
Rot. Bonds3

About N-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N,2-dimethyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide

N-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N,2-dimethyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide (PubChem CID 125174729) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is N-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N,2-dimethyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N,2-dimethyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide
PubChem CID125174729
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC NameN-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N,2-dimethyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide
SMILESCc1nc([C@H](C)N(C)C(=O)c2c(C)oc3c2C(=O)CCC3)c(C)s1
InChIInChI=1S/C18H22N2O3S/c1-9(17-11(3)24-12(4)19-17)20(5)18(22)15-10(2)23-14-8-6-7-13(21)16(14)15/h9H,6-8H2,1-5H3/t9-/m0/s1
InChIKeyGWYSJSVSQFHCQB-VIFPVBQESA-N
XLogP4.01
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N,2-dimethyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide?
The IUPAC name of N-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N,2-dimethyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide (CID 125174729) is N-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N,2-dimethyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N,2-dimethyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide?
The canonical SMILES for N-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N,2-dimethyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide is Cc1nc([C@H](C)N(C)C(=O)c2c(C)oc3c2C(=O)CCC3)c(C)s1.
What is the InChIKey of N-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N,2-dimethyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide?
The InChIKey is GWYSJSVSQFHCQB-VIFPVBQESA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-9(17-11(3)24-12(4)19-17)20(5)18(22)15-10(2)23-14-8-6-7-13(21)16(14)15/h9H,6-8H2,1-5H3/t9-/m0/s1.
What are the key properties of N-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N,2-dimethyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide?
N-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N,2-dimethyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide has a molecular weight of 346.45 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N,2-dimethyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide is sourced from PubChem (CID 125174729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).