N-[3-(4-ethylpiperazin-1-yl)propyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide

C20H39N5O3S — CID 4148490

IUPACN-[3-(4-ethylpiperazin-1-yl)propyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide
SMILESCCN1CCN(CCCNC(=O)C2CCN(S(=O)(=O)N3CCCCC3)CC2)CC1
InChIInChI=1S/C20H39N5O3S/c1-2-22-15-17-23(18-16-22)10-6-9-21-20(26)19-7-13-25(14-8-19)29(27,28)24-11-4-3-5-12-24/h19H,2-18H2,1H3,(H,21,26)
InChIKeyQYCLLTKWCDMVRR-UHFFFAOYSA-N
MW429.63 g/mol
LogP0.57
Rot. Bonds8

About N-[3-(4-ethylpiperazin-1-yl)propyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide

N-[3-(4-ethylpiperazin-1-yl)propyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide (PubChem CID 4148490) has the molecular formula C20H39N5O3S and a molecular weight of 429.63 g/mol. Its IUPAC name is N-[3-(4-ethylpiperazin-1-yl)propyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(4-ethylpiperazin-1-yl)propyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide
PubChem CID4148490
Molecular FormulaC20H39N5O3S
Molecular Weight429.63 g/mol
Exact Mass429.28
IUPAC NameN-[3-(4-ethylpiperazin-1-yl)propyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide
SMILESCCN1CCN(CCCNC(=O)C2CCN(S(=O)(=O)N3CCCCC3)CC2)CC1
InChIInChI=1S/C20H39N5O3S/c1-2-22-15-17-23(18-16-22)10-6-9-21-20(26)19-7-13-25(14-8-19)29(27,28)24-11-4-3-5-12-24/h19H,2-18H2,1H3,(H,21,26)
InChIKeyQYCLLTKWCDMVRR-UHFFFAOYSA-N
XLogP0.57
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.63
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-ethylpiperazin-1-yl)propyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[3-(4-ethylpiperazin-1-yl)propyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide (CID 4148490) is N-[3-(4-ethylpiperazin-1-yl)propyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[3-(4-ethylpiperazin-1-yl)propyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[3-(4-ethylpiperazin-1-yl)propyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide is CCN1CCN(CCCNC(=O)C2CCN(S(=O)(=O)N3CCCCC3)CC2)CC1.
What is the InChIKey of N-[3-(4-ethylpiperazin-1-yl)propyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide?
The InChIKey is QYCLLTKWCDMVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N5O3S/c1-2-22-15-17-23(18-16-22)10-6-9-21-20(26)19-7-13-25(14-8-19)29(27,28)24-11-4-3-5-12-24/h19H,2-18H2,1H3,(H,21,26).
What are the key properties of N-[3-(4-ethylpiperazin-1-yl)propyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide?
N-[3-(4-ethylpiperazin-1-yl)propyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide has a molecular weight of 429.63 g/mol, XLogP of 0.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-ethylpiperazin-1-yl)propyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 4148490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).