2-[(4-chlorophenyl)methylsulfanyl]-1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]propan-1-one;formic acid

C22H34ClN3O4S — CID 154912823

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]propan-1-one;formic acid
SMILESCC(SCc1ccc(Cl)cc1)C(=O)N1CCC(N2CCN(CCO)CC2)CC1.O=CO
InChIInChI=1S/C21H32ClN3O2S.CH2O2/c1-17(28-16-18-2-4-19(22)5-3-18)21(27)25-8-6-20(7-9-25)24-12-10-23(11-13-24)14-15-26;2-1-3/h2-5,17,20,26H,6-16H2,1H3;1H,(H,2,3)
InChIKeyYMQAANURMBNFLF-UHFFFAOYSA-N
MW472.05 g/mol
LogP2.26
Rot. Bonds7

About 2-[(4-chlorophenyl)methylsulfanyl]-1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]propan-1-one;formic acid

2-[(4-chlorophenyl)methylsulfanyl]-1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]propan-1-one;formic acid (PubChem CID 154912823) has the molecular formula C22H34ClN3O4S and a molecular weight of 472.05 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]propan-1-one;formic acid.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]propan-1-one;formic acid
PubChem CID154912823
Molecular FormulaC22H34ClN3O4S
Molecular Weight472.05 g/mol
Exact Mass471.20
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]propan-1-one;formic acid
SMILESCC(SCc1ccc(Cl)cc1)C(=O)N1CCC(N2CCN(CCO)CC2)CC1.O=CO
InChIInChI=1S/C21H32ClN3O2S.CH2O2/c1-17(28-16-18-2-4-19(22)5-3-18)21(27)25-8-6-20(7-9-25)24-12-10-23(11-13-24)14-15-26;2-1-3/h2-5,17,20,26H,6-16H2,1H3;1H,(H,2,3)
InChIKeyYMQAANURMBNFLF-UHFFFAOYSA-N
XLogP2.26
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.05
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]propan-1-one;formic acid?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]propan-1-one;formic acid (CID 154912823) is 2-[(4-chlorophenyl)methylsulfanyl]-1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]propan-1-one;formic acid.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]propan-1-one;formic acid?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]propan-1-one;formic acid is CC(SCc1ccc(Cl)cc1)C(=O)N1CCC(N2CCN(CCO)CC2)CC1.O=CO.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]propan-1-one;formic acid?
The InChIKey is YMQAANURMBNFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClN3O2S.CH2O2/c1-17(28-16-18-2-4-19(22)5-3-18)21(27)25-8-6-20(7-9-25)24-12-10-23(11-13-24)14-15-26;2-1-3/h2-5,17,20,26H,6-16H2,1H3;1H,(H,2,3).
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]propan-1-one;formic acid?
2-[(4-chlorophenyl)methylsulfanyl]-1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]propan-1-one;formic acid has a molecular weight of 472.05 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]propan-1-one;formic acid is sourced from PubChem (CID 154912823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).