2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]acetamide

C22H23N3O3S — CID 9484865

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]acetamide
SMILESCc1ccc(-n2nc(C)cc2NC(=O)CSc2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C22H23N3O3S/c1-15-4-6-17(7-5-15)25-21(12-16(2)24-25)23-22(26)14-29-18-8-9-19-20(13-18)28-11-3-10-27-19/h4-9,12-13H,3,10-11,14H2,1-2H3,(H,23,26)
InChIKeyRPXPPNWEFPGSQV-UHFFFAOYSA-N
MW409.51 g/mol
LogP4.38
Rot. Bonds5

About 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]acetamide

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]acetamide (PubChem CID 9484865) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]acetamide.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]acetamide
PubChem CID9484865
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]acetamide
SMILESCc1ccc(-n2nc(C)cc2NC(=O)CSc2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C22H23N3O3S/c1-15-4-6-17(7-5-15)25-21(12-16(2)24-25)23-22(26)14-29-18-8-9-19-20(13-18)28-11-3-10-27-19/h4-9,12-13H,3,10-11,14H2,1-2H3,(H,23,26)
InChIKeyRPXPPNWEFPGSQV-UHFFFAOYSA-N
XLogP4.38
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-chloro-4-methylphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 7652758
N-(2,6-dichloro-3-methylphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 7976703
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 892697
N-(2,6-difluorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 7976693
N-(3-acetamidophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 7652551
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-methyl-2-pyridinyl)acetamide
CID 18106874
2-(4-fluorophenyl)sulfanyl-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide
CID 7228912
N-(4-tert-butylphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 7652743
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(4-ethylphenyl)acetamide
CID 7976705
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(6-methyl-2-pyridinyl)acetamide
CID 18107184
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 7550590
N-(5-chloro-2-pyridinyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 8004235

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]acetamide?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]acetamide (CID 9484865) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]acetamide.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]acetamide?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]acetamide is Cc1ccc(-n2nc(C)cc2NC(=O)CSc2ccc3c(c2)OCCCO3)cc1.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]acetamide?
The InChIKey is RPXPPNWEFPGSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-15-4-6-17(7-5-15)25-21(12-16(2)24-25)23-22(26)14-29-18-8-9-19-20(13-18)28-11-3-10-27-19/h4-9,12-13H,3,10-11,14H2,1-2H3,(H,23,26).
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]acetamide?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]acetamide has a molecular weight of 409.51 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]acetamide is sourced from PubChem (CID 9484865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).