(2S)-N-(1-cyanocyclohexyl)-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propanamide

C18H28N6O — CID 95609770

IUPAC(2S)-N-(1-cyanocyclohexyl)-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propanamide
SMILESC[C@@H](C(=O)NC1(C#N)CCCCC1)N1CCCC[C@@H]1Cn1cncn1
InChIInChI=1S/C18H28N6O/c1-15(17(25)22-18(12-19)8-4-2-5-9-18)24-10-6-3-7-16(24)11-23-14-20-13-21-23/h13-16H,2-11H2,1H3,(H,22,25)/t15-,16+/m0/s1
InChIKeyVLOOCPQQXTYKEI-JKSUJKDBSA-N
MW344.46 g/mol
LogP1.86
Rot. Bonds5

About (2S)-N-(1-cyanocyclohexyl)-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propanamide

(2S)-N-(1-cyanocyclohexyl)-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propanamide (PubChem CID 95609770) has the molecular formula C18H28N6O and a molecular weight of 344.46 g/mol. Its IUPAC name is (2S)-N-(1-cyanocyclohexyl)-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(1-cyanocyclohexyl)-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propanamide
PubChem CID95609770
Molecular FormulaC18H28N6O
Molecular Weight344.46 g/mol
Exact Mass344.23
IUPAC Name(2S)-N-(1-cyanocyclohexyl)-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propanamide
SMILESC[C@@H](C(=O)NC1(C#N)CCCCC1)N1CCCC[C@@H]1Cn1cncn1
InChIInChI=1S/C18H28N6O/c1-15(17(25)22-18(12-19)8-4-2-5-9-18)24-10-6-3-7-16(24)11-23-14-20-13-21-23/h13-16H,2-11H2,1H3,(H,22,25)/t15-,16+/m0/s1
InChIKeyVLOOCPQQXTYKEI-JKSUJKDBSA-N
XLogP1.86
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-cyanocyclohexyl)-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propanamide?
The IUPAC name of (2S)-N-(1-cyanocyclohexyl)-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propanamide (CID 95609770) is (2S)-N-(1-cyanocyclohexyl)-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(1-cyanocyclohexyl)-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propanamide?
The canonical SMILES for (2S)-N-(1-cyanocyclohexyl)-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propanamide is C[C@@H](C(=O)NC1(C#N)CCCCC1)N1CCCC[C@@H]1Cn1cncn1.
What is the InChIKey of (2S)-N-(1-cyanocyclohexyl)-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propanamide?
The InChIKey is VLOOCPQQXTYKEI-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H28N6O/c1-15(17(25)22-18(12-19)8-4-2-5-9-18)24-10-6-3-7-16(24)11-23-14-20-13-21-23/h13-16H,2-11H2,1H3,(H,22,25)/t15-,16+/m0/s1.
What are the key properties of (2S)-N-(1-cyanocyclohexyl)-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propanamide?
(2S)-N-(1-cyanocyclohexyl)-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propanamide has a molecular weight of 344.46 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-cyanocyclohexyl)-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propanamide is sourced from PubChem (CID 95609770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).