[5-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]-2-pyridinyl]sulfanyl butanoate

C24H31N3O3S — CID 90806435

IUPAC[5-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]-2-pyridinyl]sulfanyl butanoate
SMILESCCCC(=O)OSc1ccc(C(=O)N2CCN(c3ccccc3C(C)(C)C)CC2)cn1
InChIInChI=1S/C24H31N3O3S/c1-5-8-22(28)30-31-21-12-11-18(17-25-21)23(29)27-15-13-26(14-16-27)20-10-7-6-9-19(20)24(2,3)4/h6-7,9-12,17H,5,8,13-16H2,1-4H3
InChIKeyIHTDODWTQSFFDB-UHFFFAOYSA-N
MW441.60 g/mol
LogP4.69
Rot. Bonds6

About [5-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]-2-pyridinyl]sulfanyl butanoate

[5-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]-2-pyridinyl]sulfanyl butanoate (PubChem CID 90806435) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is [5-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]-2-pyridinyl]sulfanyl butanoate.

Molecular Properties

Compound Name[5-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]-2-pyridinyl]sulfanyl butanoate
PubChem CID90806435
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC Name[5-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]-2-pyridinyl]sulfanyl butanoate
SMILESCCCC(=O)OSc1ccc(C(=O)N2CCN(c3ccccc3C(C)(C)C)CC2)cn1
InChIInChI=1S/C24H31N3O3S/c1-5-8-22(28)30-31-21-12-11-18(17-25-21)23(29)27-15-13-26(14-16-27)20-10-7-6-9-19(20)24(2,3)4/h6-7,9-12,17H,5,8,13-16H2,1-4H3
InChIKeyIHTDODWTQSFFDB-UHFFFAOYSA-N
XLogP4.69
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(2-tert-butylphenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 66792715
[5-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]-3-pyridinyl] 3,3-dimethylbutanoate
CID 90931030
[4-(2-methoxyphenyl)piperazin-1-yl]-[6-(propylamino)-3-pyridinyl]methanone
CID 109151195
[4-(2-tert-butylphenyl)piperazin-1-yl]-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)methanone
CID 66750926
methyl 4-(2-tert-butylphenyl)piperazine-1-carboxylate
CID 113076502
[4-(2-methylphenyl)piperazin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 18147919
N-butyl-4-(2-tert-butylphenyl)piperazine-1-carboxamide
CID 113103888
[4-(2-tert-butylphenyl)piperazin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 66751030
2-[4-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]imidazol-1-yl]propanoic acid
CID 66792802
(4-tert-butylphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 783844
1-[4-(2-tert-butylphenyl)piperazin-1-yl]-3-methylbutan-1-one
CID 91049311
5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1-(1-methylpyrazol-4-yl)pyridin-2-one
CID 139003459

Frequently Asked Questions

What is the IUPAC name of [5-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]-2-pyridinyl]sulfanyl butanoate?
The IUPAC name of [5-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]-2-pyridinyl]sulfanyl butanoate (CID 90806435) is [5-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]-2-pyridinyl]sulfanyl butanoate.
What is the SMILES notation for [5-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]-2-pyridinyl]sulfanyl butanoate?
The canonical SMILES for [5-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]-2-pyridinyl]sulfanyl butanoate is CCCC(=O)OSc1ccc(C(=O)N2CCN(c3ccccc3C(C)(C)C)CC2)cn1.
What is the InChIKey of [5-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]-2-pyridinyl]sulfanyl butanoate?
The InChIKey is IHTDODWTQSFFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-5-8-22(28)30-31-21-12-11-18(17-25-21)23(29)27-15-13-26(14-16-27)20-10-7-6-9-19(20)24(2,3)4/h6-7,9-12,17H,5,8,13-16H2,1-4H3.
What are the key properties of [5-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]-2-pyridinyl]sulfanyl butanoate?
[5-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]-2-pyridinyl]sulfanyl butanoate has a molecular weight of 441.60 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]-2-pyridinyl]sulfanyl butanoate is sourced from PubChem (CID 90806435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).