2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)acetamide

C20H24N2O3S2 — CID 24611831

IUPAC2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)acetamide
SMILESCOc1ccc(C(C)=O)cc1CSCC(=O)Nc1nc2c(s1)CCCCC2
InChIInChI=1S/C20H24N2O3S2/c1-13(23)14-8-9-17(25-2)15(10-14)11-26-12-19(24)22-20-21-16-6-4-3-5-7-18(16)27-20/h8-10H,3-7,11-12H2,1-2H3,(H,21,22,24)
InChIKeyJJVOBVZDPVKORL-UHFFFAOYSA-N
MW404.56 g/mol
LogP4.50
Rot. Bonds7

About 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)acetamide

2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)acetamide (PubChem CID 24611831) has the molecular formula C20H24N2O3S2 and a molecular weight of 404.56 g/mol. Its IUPAC name is 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)acetamide
PubChem CID24611831
Molecular FormulaC20H24N2O3S2
Molecular Weight404.56 g/mol
Exact Mass404.12
IUPAC Name2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)acetamide
SMILESCOc1ccc(C(C)=O)cc1CSCC(=O)Nc1nc2c(s1)CCCCC2
InChIInChI=1S/C20H24N2O3S2/c1-13(23)14-8-9-17(25-2)15(10-14)11-26-12-19(24)22-20-21-16-6-4-3-5-7-18(16)27-20/h8-10H,3-7,11-12H2,1-2H3,(H,21,22,24)
InChIKeyJJVOBVZDPVKORL-UHFFFAOYSA-N
XLogP4.50
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-(2-chlorophenyl)acetamide
CID 8574543
2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-ethylacetamide
CID 113218284
2-(4-methoxyphenyl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 41320506
2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-(1H-benzimidazol-2-yl)acetamide
CID 17447987
2-(5-methoxy-2-methyl-4-oxo-1-pyridinyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 71704480
N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-methoxyacetamide
CID 47379488
2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 95858474
N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetamide
CID 930096
4-hexoxy-3-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 3408035
N'-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]acetyl]-4-methylbenzohydrazide
CID 8637344
1-[3-(ethylsulfanylmethyl)-4-methoxyphenyl]ethanone
CID 43789568
3,4-diethoxy-N-[2-oxo-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethyl]benzamide
CID 18230016

Frequently Asked Questions

What is the IUPAC name of 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)acetamide?
The IUPAC name of 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)acetamide (CID 24611831) is 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)acetamide?
The canonical SMILES for 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)acetamide is COc1ccc(C(C)=O)cc1CSCC(=O)Nc1nc2c(s1)CCCCC2.
What is the InChIKey of 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)acetamide?
The InChIKey is JJVOBVZDPVKORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S2/c1-13(23)14-8-9-17(25-2)15(10-14)11-26-12-19(24)22-20-21-16-6-4-3-5-7-18(16)27-20/h8-10H,3-7,11-12H2,1-2H3,(H,21,22,24).
What are the key properties of 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)acetamide?
2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)acetamide has a molecular weight of 404.56 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)acetamide is sourced from PubChem (CID 24611831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).