N-[3-oxo-3-[(3S)-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidin-1-yl]propyl]cyclohexanecarboxamide

C17H27N5O3 — CID 164640379

IUPACN-[3-oxo-3-[(3S)-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidin-1-yl]propyl]cyclohexanecarboxamide
SMILESO=C(NCCC(=O)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1)C1CCCCC1
InChIInChI=1S/C17H27N5O3/c23-14(8-9-18-16(24)12-5-2-1-3-6-12)22-10-4-7-13(11-22)15-19-17(25)21-20-15/h12-13H,1-11H2,(H,18,24)(H2,19,20,21,25)/t13-/m0/s1
InChIKeyMSFZPSFQECXMOO-ZDUSSCGKSA-N
MW349.44 g/mol
LogP0.89
Rot. Bonds5

About N-[3-oxo-3-[(3S)-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidin-1-yl]propyl]cyclohexanecarboxamide

N-[3-oxo-3-[(3S)-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidin-1-yl]propyl]cyclohexanecarboxamide (PubChem CID 164640379) has the molecular formula C17H27N5O3 and a molecular weight of 349.44 g/mol. Its IUPAC name is N-[3-oxo-3-[(3S)-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidin-1-yl]propyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[3-oxo-3-[(3S)-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidin-1-yl]propyl]cyclohexanecarboxamide
PubChem CID164640379
Molecular FormulaC17H27N5O3
Molecular Weight349.44 g/mol
Exact Mass349.21
IUPAC NameN-[3-oxo-3-[(3S)-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidin-1-yl]propyl]cyclohexanecarboxamide
SMILESO=C(NCCC(=O)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1)C1CCCCC1
InChIInChI=1S/C17H27N5O3/c23-14(8-9-18-16(24)12-5-2-1-3-6-12)22-10-4-7-13(11-22)15-19-17(25)21-20-15/h12-13H,1-11H2,(H,18,24)(H2,19,20,21,25)/t13-/m0/s1
InChIKeyMSFZPSFQECXMOO-ZDUSSCGKSA-N
XLogP0.89
TPSA110.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-oxo-3-[(3S)-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidin-1-yl]propyl]cyclohexanecarboxamide?
The IUPAC name of N-[3-oxo-3-[(3S)-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidin-1-yl]propyl]cyclohexanecarboxamide (CID 164640379) is N-[3-oxo-3-[(3S)-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidin-1-yl]propyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[3-oxo-3-[(3S)-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidin-1-yl]propyl]cyclohexanecarboxamide?
The canonical SMILES for N-[3-oxo-3-[(3S)-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidin-1-yl]propyl]cyclohexanecarboxamide is O=C(NCCC(=O)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1)C1CCCCC1.
What is the InChIKey of N-[3-oxo-3-[(3S)-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidin-1-yl]propyl]cyclohexanecarboxamide?
The InChIKey is MSFZPSFQECXMOO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H27N5O3/c23-14(8-9-18-16(24)12-5-2-1-3-6-12)22-10-4-7-13(11-22)15-19-17(25)21-20-15/h12-13H,1-11H2,(H,18,24)(H2,19,20,21,25)/t13-/m0/s1.
What are the key properties of N-[3-oxo-3-[(3S)-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidin-1-yl]propyl]cyclohexanecarboxamide?
N-[3-oxo-3-[(3S)-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidin-1-yl]propyl]cyclohexanecarboxamide has a molecular weight of 349.44 g/mol, XLogP of 0.89, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-oxo-3-[(3S)-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidin-1-yl]propyl]cyclohexanecarboxamide is sourced from PubChem (CID 164640379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).