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

C27H37N5O2S — CID 4124342

IUPACN-[[4-butyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
SMILESCCCCn1c(CNC(=O)C23CC4CC(CC(C4)C2)C3)nnc1SCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C27H37N5O2S/c1-3-4-9-32-23(16-28-25(34)27-13-19-10-20(14-27)12-21(11-19)15-27)30-31-26(32)35-17-24(33)29-22-7-5-18(2)6-8-22/h5-8,19-21H,3-4,9-17H2,1-2H3,(H,28,34)(H,29,33)
InChIKeyYPIAKRTZWKXCLS-UHFFFAOYSA-N
MW495.69 g/mol
LogP4.95
Rot. Bonds10

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

N-[[4-butyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide (PubChem CID 4124342) has the molecular formula C27H37N5O2S and a molecular weight of 495.69 g/mol. Its IUPAC name is N-[[4-butyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-butyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
PubChem CID4124342
Molecular FormulaC27H37N5O2S
Molecular Weight495.69 g/mol
Exact Mass495.27
IUPAC NameN-[[4-butyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
SMILESCCCCn1c(CNC(=O)C23CC4CC(CC(C4)C2)C3)nnc1SCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C27H37N5O2S/c1-3-4-9-32-23(16-28-25(34)27-13-19-10-20(14-27)12-21(11-19)15-27)30-31-26(32)35-17-24(33)29-22-7-5-18(2)6-8-22/h5-8,19-21H,3-4,9-17H2,1-2H3,(H,28,34)(H,29,33)
InChIKeyYPIAKRTZWKXCLS-UHFFFAOYSA-N
XLogP4.95
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.69
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-butyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide?
The IUPAC name of N-[[4-butyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide (CID 4124342) is N-[[4-butyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[[4-butyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide?
The canonical SMILES for N-[[4-butyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide is CCCCn1c(CNC(=O)C23CC4CC(CC(C4)C2)C3)nnc1SCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of N-[[4-butyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide?
The InChIKey is YPIAKRTZWKXCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O2S/c1-3-4-9-32-23(16-28-25(34)27-13-19-10-20(14-27)12-21(11-19)15-27)30-31-26(32)35-17-24(33)29-22-7-5-18(2)6-8-22/h5-8,19-21H,3-4,9-17H2,1-2H3,(H,28,34)(H,29,33).
What are the key properties of N-[[4-butyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide?
N-[[4-butyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide has a molecular weight of 495.69 g/mol, XLogP of 4.95, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-butyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide is sourced from PubChem (CID 4124342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).