N-[(2R)-2-[(3R)-3-methylpiperidin-1-yl]propyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide

C16H29N5OS — CID 100849322

IUPACN-[(2R)-2-[(3R)-3-methylpiperidin-1-yl]propyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
SMILESCCCc1n[nH]c(=S)n1CC(=O)NC[C@@H](C)N1CCC[C@@H](C)C1
InChIInChI=1S/C16H29N5OS/c1-4-6-14-18-19-16(23)21(14)11-15(22)17-9-13(3)20-8-5-7-12(2)10-20/h12-13H,4-11H2,1-3H3,(H,17,22)(H,19,23)/t12-,13-/m1/s1
InChIKeyITZWOUYJPURXNM-CHWSQXEVSA-N
MW339.51 g/mol
LogP2.13
Rot. Bonds7

About N-[(2R)-2-[(3R)-3-methylpiperidin-1-yl]propyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide

N-[(2R)-2-[(3R)-3-methylpiperidin-1-yl]propyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide (PubChem CID 100849322) has the molecular formula C16H29N5OS and a molecular weight of 339.51 g/mol. Its IUPAC name is N-[(2R)-2-[(3R)-3-methylpiperidin-1-yl]propyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[(2R)-2-[(3R)-3-methylpiperidin-1-yl]propyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
PubChem CID100849322
Molecular FormulaC16H29N5OS
Molecular Weight339.51 g/mol
Exact Mass339.21
IUPAC NameN-[(2R)-2-[(3R)-3-methylpiperidin-1-yl]propyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
SMILESCCCc1n[nH]c(=S)n1CC(=O)NC[C@@H](C)N1CCC[C@@H](C)C1
InChIInChI=1S/C16H29N5OS/c1-4-6-14-18-19-16(23)21(14)11-15(22)17-9-13(3)20-8-5-7-12(2)10-20/h12-13H,4-11H2,1-3H3,(H,17,22)(H,19,23)/t12-,13-/m1/s1
InChIKeyITZWOUYJPURXNM-CHWSQXEVSA-N
XLogP2.13
TPSA65.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[(3R)-3-methylpiperidin-1-yl]propyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The IUPAC name of N-[(2R)-2-[(3R)-3-methylpiperidin-1-yl]propyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide (CID 100849322) is N-[(2R)-2-[(3R)-3-methylpiperidin-1-yl]propyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide.
What is the SMILES notation for N-[(2R)-2-[(3R)-3-methylpiperidin-1-yl]propyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The canonical SMILES for N-[(2R)-2-[(3R)-3-methylpiperidin-1-yl]propyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide is CCCc1n[nH]c(=S)n1CC(=O)NC[C@@H](C)N1CCC[C@@H](C)C1.
What is the InChIKey of N-[(2R)-2-[(3R)-3-methylpiperidin-1-yl]propyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The InChIKey is ITZWOUYJPURXNM-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H29N5OS/c1-4-6-14-18-19-16(23)21(14)11-15(22)17-9-13(3)20-8-5-7-12(2)10-20/h12-13H,4-11H2,1-3H3,(H,17,22)(H,19,23)/t12-,13-/m1/s1.
What are the key properties of N-[(2R)-2-[(3R)-3-methylpiperidin-1-yl]propyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
N-[(2R)-2-[(3R)-3-methylpiperidin-1-yl]propyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide has a molecular weight of 339.51 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[(3R)-3-methylpiperidin-1-yl]propyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 100849322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).