(2S)-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide

C17H27N7O — CID 95609865

IUPAC(2S)-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1NC(=O)[C@H](C)N1CCCC[C@@H]1Cn1cncn1
InChIInChI=1S/C17H27N7O/c1-12-16(13(2)22(4)21-12)20-17(25)14(3)24-8-6-5-7-15(24)9-23-11-18-10-19-23/h10-11,14-15H,5-9H2,1-4H3,(H,20,25)/t14-,15+/m0/s1
InChIKeyFWGGQABSLDRRPB-LSDHHAIUSA-N
MW345.45 g/mol
LogP1.51
Rot. Bonds5

About (2S)-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide

(2S)-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide (PubChem CID 95609865) has the molecular formula C17H27N7O and a molecular weight of 345.45 g/mol. Its IUPAC name is (2S)-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
PubChem CID95609865
Molecular FormulaC17H27N7O
Molecular Weight345.45 g/mol
Exact Mass345.23
IUPAC Name(2S)-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1NC(=O)[C@H](C)N1CCCC[C@@H]1Cn1cncn1
InChIInChI=1S/C17H27N7O/c1-12-16(13(2)22(4)21-12)20-17(25)14(3)24-8-6-5-7-15(24)9-23-11-18-10-19-23/h10-11,14-15H,5-9H2,1-4H3,(H,20,25)/t14-,15+/m0/s1
InChIKeyFWGGQABSLDRRPB-LSDHHAIUSA-N
XLogP1.51
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The IUPAC name of (2S)-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide (CID 95609865) is (2S)-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide.
What is the SMILES notation for (2S)-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The canonical SMILES for (2S)-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide is Cc1nn(C)c(C)c1NC(=O)[C@H](C)N1CCCC[C@@H]1Cn1cncn1.
What is the InChIKey of (2S)-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The InChIKey is FWGGQABSLDRRPB-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H27N7O/c1-12-16(13(2)22(4)21-12)20-17(25)14(3)24-8-6-5-7-15(24)9-23-11-18-10-19-23/h10-11,14-15H,5-9H2,1-4H3,(H,20,25)/t14-,15+/m0/s1.
What are the key properties of (2S)-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
(2S)-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide has a molecular weight of 345.45 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide is sourced from PubChem (CID 95609865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).