N-[4-[4-[(1S)-1-acetamidoethyl]phenyl]-1,3-thiazol-2-yl]-4-methylsulfanylbenzamide

C21H21N3O2S2 — CID 42375876

IUPACN-[4-[4-[(1S)-1-acetamidoethyl]phenyl]-1,3-thiazol-2-yl]-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)Nc2nc(-c3ccc([C@H](C)NC(C)=O)cc3)cs2)cc1
InChIInChI=1S/C21H21N3O2S2/c1-13(22-14(2)25)15-4-6-16(7-5-15)19-12-28-21(23-19)24-20(26)17-8-10-18(27-3)11-9-17/h4-13H,1-3H3,(H,22,25)(H,23,24,26)/t13-/m0/s1
InChIKeyVARZEUFJBBFYLD-ZDUSSCGKSA-N
MW411.55 g/mol
LogP4.98
Rot. Bonds6

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

N-[4-[4-[(1S)-1-acetamidoethyl]phenyl]-1,3-thiazol-2-yl]-4-methylsulfanylbenzamide (PubChem CID 42375876) has the molecular formula C21H21N3O2S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is N-[4-[4-[(1S)-1-acetamidoethyl]phenyl]-1,3-thiazol-2-yl]-4-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[4-[4-[(1S)-1-acetamidoethyl]phenyl]-1,3-thiazol-2-yl]-4-methylsulfanylbenzamide
PubChem CID42375876
Molecular FormulaC21H21N3O2S2
Molecular Weight411.55 g/mol
Exact Mass411.11
IUPAC NameN-[4-[4-[(1S)-1-acetamidoethyl]phenyl]-1,3-thiazol-2-yl]-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)Nc2nc(-c3ccc([C@H](C)NC(C)=O)cc3)cs2)cc1
InChIInChI=1S/C21H21N3O2S2/c1-13(22-14(2)25)15-4-6-16(7-5-15)19-12-28-21(23-19)24-20(26)17-8-10-18(27-3)11-9-17/h4-13H,1-3H3,(H,22,25)(H,23,24,26)/t13-/m0/s1
InChIKeyVARZEUFJBBFYLD-ZDUSSCGKSA-N
XLogP4.98
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-4-(methylsulfanylmethyl)benzamide
CID 46668786
4-methylsulfanyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzamide
CID 22581409
N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(4-chlorophenyl)sulfanylpropanamide
CID 55434116
N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4-propan-2-ylbenzamide
CID 4120073
4-propan-2-ylsulfanyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzamide
CID 16875244
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-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]cyclohexanecarboxamide
CID 17435792
N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]pyridine-4-carboxamide
CID 896408
4-acetamido-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]benzamide
CID 2090772
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-methylsulfanylbenzamide
CID 7266948

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(1S)-1-acetamidoethyl]phenyl]-1,3-thiazol-2-yl]-4-methylsulfanylbenzamide?
The IUPAC name of N-[4-[4-[(1S)-1-acetamidoethyl]phenyl]-1,3-thiazol-2-yl]-4-methylsulfanylbenzamide (CID 42375876) is N-[4-[4-[(1S)-1-acetamidoethyl]phenyl]-1,3-thiazol-2-yl]-4-methylsulfanylbenzamide.
What is the SMILES notation for N-[4-[4-[(1S)-1-acetamidoethyl]phenyl]-1,3-thiazol-2-yl]-4-methylsulfanylbenzamide?
The canonical SMILES for N-[4-[4-[(1S)-1-acetamidoethyl]phenyl]-1,3-thiazol-2-yl]-4-methylsulfanylbenzamide is CSc1ccc(C(=O)Nc2nc(-c3ccc([C@H](C)NC(C)=O)cc3)cs2)cc1.
What is the InChIKey of N-[4-[4-[(1S)-1-acetamidoethyl]phenyl]-1,3-thiazol-2-yl]-4-methylsulfanylbenzamide?
The InChIKey is VARZEUFJBBFYLD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21N3O2S2/c1-13(22-14(2)25)15-4-6-16(7-5-15)19-12-28-21(23-19)24-20(26)17-8-10-18(27-3)11-9-17/h4-13H,1-3H3,(H,22,25)(H,23,24,26)/t13-/m0/s1.
What are the key properties of N-[4-[4-[(1S)-1-acetamidoethyl]phenyl]-1,3-thiazol-2-yl]-4-methylsulfanylbenzamide?
N-[4-[4-[(1S)-1-acetamidoethyl]phenyl]-1,3-thiazol-2-yl]-4-methylsulfanylbenzamide has a molecular weight of 411.55 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(1S)-1-acetamidoethyl]phenyl]-1,3-thiazol-2-yl]-4-methylsulfanylbenzamide is sourced from PubChem (CID 42375876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).