N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide

C28H31N5O2S — CID 3558846

IUPACN-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
SMILESO=C(CSc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1ccccc1)Nc1ccccc1
InChIInChI=1S/C28H31N5O2S/c34-25(30-22-7-3-1-4-8-22)18-36-27-32-31-24(33(27)23-9-5-2-6-10-23)17-29-26(35)28-14-19-11-20(15-28)13-21(12-19)16-28/h1-10,19-21H,11-18H2,(H,29,35)(H,30,34)
InChIKeyZFMGKRRNTBAZTK-UHFFFAOYSA-N
MW501.66 g/mol
LogP4.83
Rot. Bonds8

About N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide

N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide (PubChem CID 3558846) has the molecular formula C28H31N5O2S and a molecular weight of 501.66 g/mol. Its IUPAC name is N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
PubChem CID3558846
Molecular FormulaC28H31N5O2S
Molecular Weight501.66 g/mol
Exact Mass501.22
IUPAC NameN-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
SMILESO=C(CSc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1ccccc1)Nc1ccccc1
InChIInChI=1S/C28H31N5O2S/c34-25(30-22-7-3-1-4-8-22)18-36-27-32-31-24(33(27)23-9-5-2-6-10-23)17-29-26(35)28-14-19-11-20(15-28)13-21(12-19)16-28/h1-10,19-21H,11-18H2,(H,29,35)(H,30,34)
InChIKeyZFMGKRRNTBAZTK-UHFFFAOYSA-N
XLogP4.83
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.66
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide?
The IUPAC name of N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide (CID 3558846) is N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide?
The canonical SMILES for N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide is O=C(CSc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1ccccc1)Nc1ccccc1.
What is the InChIKey of N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide?
The InChIKey is ZFMGKRRNTBAZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2S/c34-25(30-22-7-3-1-4-8-22)18-36-27-32-31-24(33(27)23-9-5-2-6-10-23)17-29-26(35)28-14-19-11-20(15-28)13-21(12-19)16-28/h1-10,19-21H,11-18H2,(H,29,35)(H,30,34).
What are the key properties of N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide?
N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide has a molecular weight of 501.66 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide is sourced from PubChem (CID 3558846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).