N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-4-(methylsulfanylmethyl)benzamide

C22H23N3O2S2 — CID 46668786

IUPACN-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-4-(methylsulfanylmethyl)benzamide
SMILESCSCc1ccc(C(=O)Nc2nc(-c3ccc(C(C)NC(C)=O)cc3)cs2)cc1
InChIInChI=1S/C22H23N3O2S2/c1-14(23-15(2)26)17-8-10-18(11-9-17)20-13-29-22(24-20)25-21(27)19-6-4-16(5-7-19)12-28-3/h4-11,13-14H,12H2,1-3H3,(H,23,26)(H,24,25,27)
InChIKeyGABOIZMTZFDITR-UHFFFAOYSA-N
MW425.58 g/mol
LogP5.12
Rot. Bonds7

About N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-4-(methylsulfanylmethyl)benzamide

N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-4-(methylsulfanylmethyl)benzamide (PubChem CID 46668786) has the molecular formula C22H23N3O2S2 and a molecular weight of 425.58 g/mol. Its IUPAC name is N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-4-(methylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-4-(methylsulfanylmethyl)benzamide
PubChem CID46668786
Molecular FormulaC22H23N3O2S2
Molecular Weight425.58 g/mol
Exact Mass425.12
IUPAC NameN-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-4-(methylsulfanylmethyl)benzamide
SMILESCSCc1ccc(C(=O)Nc2nc(-c3ccc(C(C)NC(C)=O)cc3)cs2)cc1
InChIInChI=1S/C22H23N3O2S2/c1-14(23-15(2)26)17-8-10-18(11-9-17)20-13-29-22(24-20)25-21(27)19-6-4-16(5-7-19)12-28-3/h4-11,13-14H,12H2,1-3H3,(H,23,26)(H,24,25,27)
InChIKeyGABOIZMTZFDITR-UHFFFAOYSA-N
XLogP5.12
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.58
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[4-[(1S)-1-acetamidoethyl]phenyl]-1,3-thiazol-2-yl]-4-methylsulfanylbenzamide
CID 42375876
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-4-(ethylsulfanylmethyl)benzamide
CID 52694784
4-methyl-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]benzamide
CID 5019698
N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4-propan-2-ylbenzamide
CID 4120073
4-(acetamidomethyl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]benzamide
CID 46820023
4-(acetamidomethyl)-N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]benzamide
CID 46629026
N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 55468134
4-(methylsulfanylmethyl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 18275341
N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-2-(2-fluorophenyl)sulfanylacetamide
CID 46632717
N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-2-chloropyridine-3-carboxamide
CID 55435009
N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 55434173
N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-4-chlorobenzamide
CID 42568023

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-4-(methylsulfanylmethyl)benzamide?
The IUPAC name of N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-4-(methylsulfanylmethyl)benzamide (CID 46668786) is N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-4-(methylsulfanylmethyl)benzamide.
What is the SMILES notation for N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-4-(methylsulfanylmethyl)benzamide?
The canonical SMILES for N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-4-(methylsulfanylmethyl)benzamide is CSCc1ccc(C(=O)Nc2nc(-c3ccc(C(C)NC(C)=O)cc3)cs2)cc1.
What is the InChIKey of N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-4-(methylsulfanylmethyl)benzamide?
The InChIKey is GABOIZMTZFDITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S2/c1-14(23-15(2)26)17-8-10-18(11-9-17)20-13-29-22(24-20)25-21(27)19-6-4-16(5-7-19)12-28-3/h4-11,13-14H,12H2,1-3H3,(H,23,26)(H,24,25,27).
What are the key properties of N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-4-(methylsulfanylmethyl)benzamide?
N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-4-(methylsulfanylmethyl)benzamide has a molecular weight of 425.58 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-4-(methylsulfanylmethyl)benzamide is sourced from PubChem (CID 46668786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).