N-[1-[3-(4-benzoylpiperazin-1-yl)-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide

C36H46N4O4S — CID 3011718

IUPACN-[1-[3-(4-benzoylpiperazin-1-yl)-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)N2CCN(C(=O)c3ccccc3)CC2)CC1
InChIInChI=1S/C36H46N4O4S/c1-3-40(35(41)28-29-14-16-33(17-15-29)45(2,43)44)32-18-21-37(22-19-32)23-20-34(30-10-6-4-7-11-30)38-24-26-39(27-25-38)36(42)31-12-8-5-9-13-31/h4-17,32,34H,3,18-28H2,1-2H3
InChIKeyLNZHUVXHGYGHKQ-UHFFFAOYSA-N
MW630.86 g/mol
LogP4.53
Rot. Bonds11

About N-[1-[3-(4-benzoylpiperazin-1-yl)-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide

N-[1-[3-(4-benzoylpiperazin-1-yl)-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide (PubChem CID 3011718) has the molecular formula C36H46N4O4S and a molecular weight of 630.86 g/mol. Its IUPAC name is N-[1-[3-(4-benzoylpiperazin-1-yl)-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[1-[3-(4-benzoylpiperazin-1-yl)-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide
PubChem CID3011718
Molecular FormulaC36H46N4O4S
Molecular Weight630.86 g/mol
Exact Mass630.32
IUPAC NameN-[1-[3-(4-benzoylpiperazin-1-yl)-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)N2CCN(C(=O)c3ccccc3)CC2)CC1
InChIInChI=1S/C36H46N4O4S/c1-3-40(35(41)28-29-14-16-33(17-15-29)45(2,43)44)32-18-21-37(22-19-32)23-20-34(30-10-6-4-7-11-30)38-24-26-39(27-25-38)36(42)31-12-8-5-9-13-31/h4-17,32,34H,3,18-28H2,1-2H3
InChIKeyLNZHUVXHGYGHKQ-UHFFFAOYSA-N
XLogP4.53
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.86
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-benzoylpiperazin-1-yl)-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide?
The IUPAC name of N-[1-[3-(4-benzoylpiperazin-1-yl)-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide (CID 3011718) is N-[1-[3-(4-benzoylpiperazin-1-yl)-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[1-[3-(4-benzoylpiperazin-1-yl)-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide?
The canonical SMILES for N-[1-[3-(4-benzoylpiperazin-1-yl)-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide is CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)N2CCN(C(=O)c3ccccc3)CC2)CC1.
What is the InChIKey of N-[1-[3-(4-benzoylpiperazin-1-yl)-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide?
The InChIKey is LNZHUVXHGYGHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N4O4S/c1-3-40(35(41)28-29-14-16-33(17-15-29)45(2,43)44)32-18-21-37(22-19-32)23-20-34(30-10-6-4-7-11-30)38-24-26-39(27-25-38)36(42)31-12-8-5-9-13-31/h4-17,32,34H,3,18-28H2,1-2H3.
What are the key properties of N-[1-[3-(4-benzoylpiperazin-1-yl)-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide?
N-[1-[3-(4-benzoylpiperazin-1-yl)-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide has a molecular weight of 630.86 g/mol, XLogP of 4.53, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(4-benzoylpiperazin-1-yl)-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 3011718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).