N-[(1R)-1-(1-adamantyl)ethyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

C19H28N4O2S — CID 7112417

IUPACN-[(1R)-1-(1-adamantyl)ethyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC[C@@H](NC(=O)CSc1n[nH]c(=O)n1C1CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H28N4O2S/c1-11(19-7-12-4-13(8-19)6-14(5-12)9-19)20-16(24)10-26-18-22-21-17(25)23(18)15-2-3-15/h11-15H,2-10H2,1H3,(H,20,24)(H,21,25)/t11-,12?,13?,14?,19?/m1/s1
InChIKeyAHOSRUZIMWLJHD-UZNLNLPZSA-N
MW376.53 g/mol
LogP2.72
Rot. Bonds6

About N-[(1R)-1-(1-adamantyl)ethyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[(1R)-1-(1-adamantyl)ethyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 7112417) has the molecular formula C19H28N4O2S and a molecular weight of 376.53 g/mol. Its IUPAC name is N-[(1R)-1-(1-adamantyl)ethyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(1-adamantyl)ethyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID7112417
Molecular FormulaC19H28N4O2S
Molecular Weight376.53 g/mol
Exact Mass376.19
IUPAC NameN-[(1R)-1-(1-adamantyl)ethyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC[C@@H](NC(=O)CSc1n[nH]c(=O)n1C1CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H28N4O2S/c1-11(19-7-12-4-13(8-19)6-14(5-12)9-19)20-16(24)10-26-18-22-21-17(25)23(18)15-2-3-15/h11-15H,2-10H2,1H3,(H,20,24)(H,21,25)/t11-,12?,13?,14?,19?/m1/s1
InChIKeyAHOSRUZIMWLJHD-UZNLNLPZSA-N
XLogP2.72
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1-adamantyl)ethyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[(1R)-1-(1-adamantyl)ethyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 7112417) is N-[(1R)-1-(1-adamantyl)ethyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(1R)-1-(1-adamantyl)ethyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(1R)-1-(1-adamantyl)ethyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is C[C@@H](NC(=O)CSc1n[nH]c(=O)n1C1CC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(1R)-1-(1-adamantyl)ethyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is AHOSRUZIMWLJHD-UZNLNLPZSA-N. The full InChI is InChI=1S/C19H28N4O2S/c1-11(19-7-12-4-13(8-19)6-14(5-12)9-19)20-16(24)10-26-18-22-21-17(25)23(18)15-2-3-15/h11-15H,2-10H2,1H3,(H,20,24)(H,21,25)/t11-,12?,13?,14?,19?/m1/s1.
What are the key properties of N-[(1R)-1-(1-adamantyl)ethyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[(1R)-1-(1-adamantyl)ethyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 376.53 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1-adamantyl)ethyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 7112417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).