N-[1-(1-adamantyl)ethyl]-2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C26H34N8OS — CID 5298799

IUPACN-[1-(1-adamantyl)ethyl]-2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(Cn2nnc(-c3ccccc3)n2)nnc1SCC(=O)NC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H34N8OS/c1-3-33-22(15-34-31-24(29-32-34)21-7-5-4-6-8-21)28-30-25(33)36-16-23(35)27-17(2)26-12-18-9-19(13-26)11-20(10-18)14-26/h4-8,17-20H,3,9-16H2,1-2H3,(H,27,35)
InChIKeyQNTYZYVAYFNLAP-UHFFFAOYSA-N
MW506.68 g/mol
LogP3.81
Rot. Bonds9

About N-[1-(1-adamantyl)ethyl]-2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[1-(1-adamantyl)ethyl]-2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 5298799) has the molecular formula C26H34N8OS and a molecular weight of 506.68 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID5298799
Molecular FormulaC26H34N8OS
Molecular Weight506.68 g/mol
Exact Mass506.26
IUPAC NameN-[1-(1-adamantyl)ethyl]-2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(Cn2nnc(-c3ccccc3)n2)nnc1SCC(=O)NC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H34N8OS/c1-3-33-22(15-34-31-24(29-32-34)21-7-5-4-6-8-21)28-30-25(33)36-16-23(35)27-17(2)26-12-18-9-19(13-26)11-20(10-18)14-26/h4-8,17-20H,3,9-16H2,1-2H3,(H,27,35)
InChIKeyQNTYZYVAYFNLAP-UHFFFAOYSA-N
XLogP3.81
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.68
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 5298799) is N-[1-(1-adamantyl)ethyl]-2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(Cn2nnc(-c3ccccc3)n2)nnc1SCC(=O)NC(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is QNTYZYVAYFNLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N8OS/c1-3-33-22(15-34-31-24(29-32-34)21-7-5-4-6-8-21)28-30-25(33)36-16-23(35)27-17(2)26-12-18-9-19(13-26)11-20(10-18)14-26/h4-8,17-20H,3,9-16H2,1-2H3,(H,27,35).
What are the key properties of N-[1-(1-adamantyl)ethyl]-2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[1-(1-adamantyl)ethyl]-2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 506.68 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 5298799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).