N-[[3-[4-[(4-hydroxy-2-oxo-1,3-thiazol-3-yl)methyl]phenyl]phenyl]methyl]-N-methyl-1-benzothiophene-2-carboxamide

C27H22N2O3S2 — CID 91324283

IUPACN-[[3-[4-[(4-hydroxy-2-oxo-1,3-thiazol-3-yl)methyl]phenyl]phenyl]methyl]-N-methyl-1-benzothiophene-2-carboxamide
SMILESCN(Cc1cccc(-c2ccc(Cn3c(O)csc3=O)cc2)c1)C(=O)c1cc2ccccc2s1
InChIInChI=1S/C27H22N2O3S2/c1-28(26(31)24-14-22-6-2-3-8-23(22)34-24)15-19-5-4-7-21(13-19)20-11-9-18(10-12-20)16-29-25(30)17-33-27(29)32/h2-14,17,30H,15-16H2,1H3
InChIKeyKUYHNILIEFLQPS-UHFFFAOYSA-N
MW486.62 g/mol
LogP5.82
Rot. Bonds6

About N-[[3-[4-[(4-hydroxy-2-oxo-1,3-thiazol-3-yl)methyl]phenyl]phenyl]methyl]-N-methyl-1-benzothiophene-2-carboxamide

N-[[3-[4-[(4-hydroxy-2-oxo-1,3-thiazol-3-yl)methyl]phenyl]phenyl]methyl]-N-methyl-1-benzothiophene-2-carboxamide (PubChem CID 91324283) has the molecular formula C27H22N2O3S2 and a molecular weight of 486.62 g/mol. Its IUPAC name is N-[[3-[4-[(4-hydroxy-2-oxo-1,3-thiazol-3-yl)methyl]phenyl]phenyl]methyl]-N-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[3-[4-[(4-hydroxy-2-oxo-1,3-thiazol-3-yl)methyl]phenyl]phenyl]methyl]-N-methyl-1-benzothiophene-2-carboxamide
PubChem CID91324283
Molecular FormulaC27H22N2O3S2
Molecular Weight486.62 g/mol
Exact Mass486.11
IUPAC NameN-[[3-[4-[(4-hydroxy-2-oxo-1,3-thiazol-3-yl)methyl]phenyl]phenyl]methyl]-N-methyl-1-benzothiophene-2-carboxamide
SMILESCN(Cc1cccc(-c2ccc(Cn3c(O)csc3=O)cc2)c1)C(=O)c1cc2ccccc2s1
InChIInChI=1S/C27H22N2O3S2/c1-28(26(31)24-14-22-6-2-3-8-23(22)34-24)15-19-5-4-7-21(13-19)20-11-9-18(10-12-20)16-29-25(30)17-33-27(29)32/h2-14,17,30H,15-16H2,1H3
InChIKeyKUYHNILIEFLQPS-UHFFFAOYSA-N
XLogP5.82
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.62
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-cyanophenyl)methyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 39859920
N-methyl-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 47112744
N-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]methyl]-3-hydroxy-N-methylnaphthalene-2-carboxamide
CID 10368570
N-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]methyl]-N-methyl-4-phenylbenzamide
CID 10029218
N-benzyl-N-methyl-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
CID 17246656
1-hydroxy-N-[[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]phenyl]methyl]-N-methylnaphthalene-2-carboxamide
CID 91611980
5-fluoro-N-methyl-N-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 9396355
N-benzyl-5-[ethyl(methylsulfonyl)amino]-N-methyl-1-benzothiophene-2-carboxamide
CID 50810660
N,N-bis(prop-2-enyl)-1-benzothiophene-2-carboxamide
CID 78804826
N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)-1-benzothiophene-2-carboxamide
CID 119454600
N-methoxy-N-methyl-1-benzothiophene-2-carboxamide
CID 22891672
[(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 8508513

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[(4-hydroxy-2-oxo-1,3-thiazol-3-yl)methyl]phenyl]phenyl]methyl]-N-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[[3-[4-[(4-hydroxy-2-oxo-1,3-thiazol-3-yl)methyl]phenyl]phenyl]methyl]-N-methyl-1-benzothiophene-2-carboxamide (CID 91324283) is N-[[3-[4-[(4-hydroxy-2-oxo-1,3-thiazol-3-yl)methyl]phenyl]phenyl]methyl]-N-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[[3-[4-[(4-hydroxy-2-oxo-1,3-thiazol-3-yl)methyl]phenyl]phenyl]methyl]-N-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[[3-[4-[(4-hydroxy-2-oxo-1,3-thiazol-3-yl)methyl]phenyl]phenyl]methyl]-N-methyl-1-benzothiophene-2-carboxamide is CN(Cc1cccc(-c2ccc(Cn3c(O)csc3=O)cc2)c1)C(=O)c1cc2ccccc2s1.
What is the InChIKey of N-[[3-[4-[(4-hydroxy-2-oxo-1,3-thiazol-3-yl)methyl]phenyl]phenyl]methyl]-N-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is KUYHNILIEFLQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O3S2/c1-28(26(31)24-14-22-6-2-3-8-23(22)34-24)15-19-5-4-7-21(13-19)20-11-9-18(10-12-20)16-29-25(30)17-33-27(29)32/h2-14,17,30H,15-16H2,1H3.
What are the key properties of N-[[3-[4-[(4-hydroxy-2-oxo-1,3-thiazol-3-yl)methyl]phenyl]phenyl]methyl]-N-methyl-1-benzothiophene-2-carboxamide?
N-[[3-[4-[(4-hydroxy-2-oxo-1,3-thiazol-3-yl)methyl]phenyl]phenyl]methyl]-N-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 486.62 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-[(4-hydroxy-2-oxo-1,3-thiazol-3-yl)methyl]phenyl]phenyl]methyl]-N-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 91324283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).