3-cyclopentyl-1-[4-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]propan-1-one

C30H37N5O3S — CID 4592203

IUPAC3-cyclopentyl-1-[4-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]propan-1-one
SMILESCOc1cccc(-c2nnc(SCC(=O)N3CCN(C(=O)CCC4CCCC4)C(C)C3)n2-c2ccccc2)c1
InChIInChI=1S/C30H37N5O3S/c1-22-20-33(17-18-34(22)27(36)16-15-23-9-6-7-10-23)28(37)21-39-30-32-31-29(24-11-8-14-26(19-24)38-2)35(30)25-12-4-3-5-13-25/h3-5,8,11-14,19,22-23H,6-7,9-10,15-18,20-21H2,1-2H3
InChIKeyDTUCWDOHAMIOJZ-UHFFFAOYSA-N
MW547.73 g/mol
LogP5.06
Rot. Bonds9

About 3-cyclopentyl-1-[4-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]propan-1-one

3-cyclopentyl-1-[4-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]propan-1-one (PubChem CID 4592203) has the molecular formula C30H37N5O3S and a molecular weight of 547.73 g/mol. Its IUPAC name is 3-cyclopentyl-1-[4-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-cyclopentyl-1-[4-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]propan-1-one
PubChem CID4592203
Molecular FormulaC30H37N5O3S
Molecular Weight547.73 g/mol
Exact Mass547.26
IUPAC Name3-cyclopentyl-1-[4-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]propan-1-one
SMILESCOc1cccc(-c2nnc(SCC(=O)N3CCN(C(=O)CCC4CCCC4)C(C)C3)n2-c2ccccc2)c1
InChIInChI=1S/C30H37N5O3S/c1-22-20-33(17-18-34(22)27(36)16-15-23-9-6-7-10-23)28(37)21-39-30-32-31-29(24-11-8-14-26(19-24)38-2)35(30)25-12-4-3-5-13-25/h3-5,8,11-14,19,22-23H,6-7,9-10,15-18,20-21H2,1-2H3
InChIKeyDTUCWDOHAMIOJZ-UHFFFAOYSA-N
XLogP5.06
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.73
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-cyclopentyl-1-[4-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-methylpiperazin-1-yl]propan-1-one
CID 3992422
1-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42742699
1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42731708
1-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 5037070
1-[4-[4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 42742705
2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 42742688
2-chloro-1-[4-[2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-2-phenylethanone
CID 42731715
1-[4-[2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]octan-1-one
CID 4029786
1-[4-[2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]decan-1-one
CID 5138340
3-cyclopentyl-1-[2-methyl-4-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]propan-1-one
CID 3615668
2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-nitrobenzoyl)piperazin-1-yl]ethanone
CID 4592200
1-(2,6-dimethylpiperidin-1-yl)-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42973387

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-1-[4-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]propan-1-one?
The IUPAC name of 3-cyclopentyl-1-[4-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]propan-1-one (CID 4592203) is 3-cyclopentyl-1-[4-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-cyclopentyl-1-[4-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 3-cyclopentyl-1-[4-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]propan-1-one is COc1cccc(-c2nnc(SCC(=O)N3CCN(C(=O)CCC4CCCC4)C(C)C3)n2-c2ccccc2)c1.
What is the InChIKey of 3-cyclopentyl-1-[4-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]propan-1-one?
The InChIKey is DTUCWDOHAMIOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O3S/c1-22-20-33(17-18-34(22)27(36)16-15-23-9-6-7-10-23)28(37)21-39-30-32-31-29(24-11-8-14-26(19-24)38-2)35(30)25-12-4-3-5-13-25/h3-5,8,11-14,19,22-23H,6-7,9-10,15-18,20-21H2,1-2H3.
What are the key properties of 3-cyclopentyl-1-[4-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]propan-1-one?
3-cyclopentyl-1-[4-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]propan-1-one has a molecular weight of 547.73 g/mol, XLogP of 5.06, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-1-[4-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 4592203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).