1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C24H29N5O2S — CID 16515179

IUPAC1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(CN3CCCCC3)n2-c2ccccc2)c1C
InChIInChI=1S/C24H29N5O2S/c1-16-22(18(3)30)17(2)25-23(16)20(31)15-32-24-27-26-21(14-28-12-8-5-9-13-28)29(24)19-10-6-4-7-11-19/h4,6-7,10-11,25H,5,8-9,12-15H2,1-3H3
InChIKeyNTDPQCWYFBGCQY-UHFFFAOYSA-N
MW451.60 g/mol
LogP4.38
Rot. Bonds8

About 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 16515179) has the molecular formula C24H29N5O2S and a molecular weight of 451.60 g/mol. Its IUPAC name is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID16515179
Molecular FormulaC24H29N5O2S
Molecular Weight451.60 g/mol
Exact Mass451.20
IUPAC Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(CN3CCCCC3)n2-c2ccccc2)c1C
InChIInChI=1S/C24H29N5O2S/c1-16-22(18(3)30)17(2)25-23(16)20(31)15-32-24-27-26-21(14-28-12-8-5-9-13-28)29(24)19-10-6-4-7-11-19/h4,6-7,10-11,25H,5,8-9,12-15H2,1-3H3
InChIKeyNTDPQCWYFBGCQY-UHFFFAOYSA-N
XLogP4.38
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.60
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2091519
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3938343
1-(1-methylpyrrol-2-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 31394851
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1-phenylbenzimidazol-2-yl)sulfanylethanone
CID 3991478
ethyl 3,5-dimethyl-4-[2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-pyrrole-2-carboxylate
CID 16602146
1-(2,5-dichlorothiophen-3-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24505556
ethyl 2,4-dimethyl-5-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
CID 3670675
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2089962
N-(tert-butylcarbamoyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16515181
N-(2-methyl-4-oxopentan-3-yl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55503560
1-[[5-[(2-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine
CID 112777447
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone
CID 16515386

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 16515179) is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(CN3CCCCC3)n2-c2ccccc2)c1C.
What is the InChIKey of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is NTDPQCWYFBGCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2S/c1-16-22(18(3)30)17(2)25-23(16)20(31)15-32-24-27-26-21(14-28-12-8-5-9-13-28)29(24)19-10-6-4-7-11-19/h4,6-7,10-11,25H,5,8-9,12-15H2,1-3H3.
What are the key properties of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 451.60 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 16515179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).