N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-3-methyl-1-benzofuran-2-carboxamide

C22H19N3O3S — CID 17480034

IUPACN-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-3-methyl-1-benzofuran-2-carboxamide
SMILESCC(=O)NCc1ccc(-c2csc(NC(=O)c3oc4ccccc4c3C)n2)cc1
InChIInChI=1S/C22H19N3O3S/c1-13-17-5-3-4-6-19(17)28-20(13)21(27)25-22-24-18(12-29-22)16-9-7-15(8-10-16)11-23-14(2)26/h3-10,12H,11H2,1-2H3,(H,23,26)(H,24,25,27)
InChIKeyQKAKTCHLYJRXKA-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.75
Rot. Bonds5

About N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-3-methyl-1-benzofuran-2-carboxamide

N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 17480034) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-3-methyl-1-benzofuran-2-carboxamide
PubChem CID17480034
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC NameN-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-3-methyl-1-benzofuran-2-carboxamide
SMILESCC(=O)NCc1ccc(-c2csc(NC(=O)c3oc4ccccc4c3C)n2)cc1
InChIInChI=1S/C22H19N3O3S/c1-13-17-5-3-4-6-19(17)28-20(13)21(27)25-22-24-18(12-29-22)16-9-7-15(8-10-16)11-23-14(2)26/h3-10,12H,11H2,1-2H3,(H,23,26)(H,24,25,27)
InChIKeyQKAKTCHLYJRXKA-UHFFFAOYSA-N
XLogP4.75
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Trans-N-(4-(2-(((S)-2-amino-4,5,6,7-tetrahydrobenzo[d]thiazol-6-yl)(propyl)amino)ethyl)cyclohexyl)benzofuran-2-carboxamide
CID 25131138
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-methylfuran-2-carboxamide
CID 694812
N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-benzofuran-2-carboxamide
CID 734562
5-methoxy-3-methyl-N-(4-methyl-1,3-thiazol-2-yl)-1-benzofuran-2-carboxamide
CID 7770827
5-fluoro-3-methyl-N-(1,3-thiazol-2-yl)-1-benzofuran-2-carboxamide
CID 9508654
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]furan-2-carboxamide
CID 733820
N-(4-methyl-1,3-thiazol-2-yl)-1-benzofuran-2-carboxamide
CID 774920
Ethyl 2-(benzofuran-2-carboxamido)thiazole-4-carboxylate
CID 2308234
Methyl 4-methyl-2-{[(3-methyl-1-benzofuran-2-yl)carbonyl]amino}-1,3-thiazole-5-carboxylate
CID 659858
5-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]furan-2-carboxamide
CID 903361
N-{[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl}-1-benzofuran-2-carboxamide
CID 1398263
N,N,4-trimethyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-1,3-thiazole-5-carboxamide
CID 1245933

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-3-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-3-methyl-1-benzofuran-2-carboxamide (CID 17480034) is N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-3-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-3-methyl-1-benzofuran-2-carboxamide is CC(=O)NCc1ccc(-c2csc(NC(=O)c3oc4ccccc4c3C)n2)cc1.
What is the InChIKey of N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is QKAKTCHLYJRXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S/c1-13-17-5-3-4-6-19(17)28-20(13)21(27)25-22-24-18(12-29-22)16-9-7-15(8-10-16)11-23-14(2)26/h3-10,12H,11H2,1-2H3,(H,23,26)(H,24,25,27).
What are the key properties of N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-3-methyl-1-benzofuran-2-carboxamide?
N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 405.48 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 17480034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).