1-(1H-imidazol-5-ylsulfonyl)-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide

C18H31N5O3S — CID 15994921

IUPAC1-(1H-imidazol-5-ylsulfonyl)-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide
SMILESCC1CCN(CCCNC(=O)C2CCN(S(=O)(=O)c3cnc[nH]3)CC2)CC1
InChIInChI=1S/C18H31N5O3S/c1-15-3-9-22(10-4-15)8-2-7-20-18(24)16-5-11-23(12-6-16)27(25,26)17-13-19-14-21-17/h13-16H,2-12H2,1H3,(H,19,21)(H,20,24)
InChIKeyVTATXYODFWAMTD-UHFFFAOYSA-N
MW397.55 g/mol
LogP1.05
Rot. Bonds7

About 1-(1H-imidazol-5-ylsulfonyl)-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide

1-(1H-imidazol-5-ylsulfonyl)-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide (PubChem CID 15994921) has the molecular formula C18H31N5O3S and a molecular weight of 397.55 g/mol. Its IUPAC name is 1-(1H-imidazol-5-ylsulfonyl)-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(1H-imidazol-5-ylsulfonyl)-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide
PubChem CID15994921
Molecular FormulaC18H31N5O3S
Molecular Weight397.55 g/mol
Exact Mass397.21
IUPAC Name1-(1H-imidazol-5-ylsulfonyl)-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide
SMILESCC1CCN(CCCNC(=O)C2CCN(S(=O)(=O)c3cnc[nH]3)CC2)CC1
InChIInChI=1S/C18H31N5O3S/c1-15-3-9-22(10-4-15)8-2-7-20-18(24)16-5-11-23(12-6-16)27(25,26)17-13-19-14-21-17/h13-16H,2-12H2,1H3,(H,19,21)(H,20,24)
InChIKeyVTATXYODFWAMTD-UHFFFAOYSA-N
XLogP1.05
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 51.05
H-Bond Donors ≤ 52
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 1-(1H-imidazol-5-ylsulfonyl)-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide?
The IUPAC name of 1-(1H-imidazol-5-ylsulfonyl)-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide (CID 15994921) is 1-(1H-imidazol-5-ylsulfonyl)-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(1H-imidazol-5-ylsulfonyl)-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(1H-imidazol-5-ylsulfonyl)-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide is CC1CCN(CCCNC(=O)C2CCN(S(=O)(=O)c3cnc[nH]3)CC2)CC1.
What is the InChIKey of 1-(1H-imidazol-5-ylsulfonyl)-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide?
The InChIKey is VTATXYODFWAMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O3S/c1-15-3-9-22(10-4-15)8-2-7-20-18(24)16-5-11-23(12-6-16)27(25,26)17-13-19-14-21-17/h13-16H,2-12H2,1H3,(H,19,21)(H,20,24).
What are the key properties of 1-(1H-imidazol-5-ylsulfonyl)-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide?
1-(1H-imidazol-5-ylsulfonyl)-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide has a molecular weight of 397.55 g/mol, XLogP of 1.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-imidazol-5-ylsulfonyl)-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide is sourced from PubChem (CID 15994921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).