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

C28H39N5O2S — CID 23903977

IUPACN-[[4-butyl-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
SMILESCCCCn1c(CNC(=O)C23CC4CC(CC(C4)C2)C3)nnc1SCC(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C28H39N5O2S/c1-4-5-8-33-24(16-29-26(35)28-13-20-10-21(14-28)12-22(11-20)15-28)31-32-27(33)36-17-25(34)30-23-9-18(2)6-7-19(23)3/h6-7,9,20-22H,4-5,8,10-17H2,1-3H3,(H,29,35)(H,30,34)
InChIKeyHQNFDJPRWOPLSK-UHFFFAOYSA-N
MW509.72 g/mol
LogP5.26
Rot. Bonds10

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

N-[[4-butyl-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide (PubChem CID 23903977) has the molecular formula C28H39N5O2S and a molecular weight of 509.72 g/mol. Its IUPAC name is N-[[4-butyl-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-butyl-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
PubChem CID23903977
Molecular FormulaC28H39N5O2S
Molecular Weight509.72 g/mol
Exact Mass509.28
IUPAC NameN-[[4-butyl-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
SMILESCCCCn1c(CNC(=O)C23CC4CC(CC(C4)C2)C3)nnc1SCC(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C28H39N5O2S/c1-4-5-8-33-24(16-29-26(35)28-13-20-10-21(14-28)12-22(11-20)15-28)31-32-27(33)36-17-25(34)30-23-9-18(2)6-7-19(23)3/h6-7,9,20-22H,4-5,8,10-17H2,1-3H3,(H,29,35)(H,30,34)
InChIKeyHQNFDJPRWOPLSK-UHFFFAOYSA-N
XLogP5.26
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.72
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

N-[[4-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 18553362
ethyl 4-[[2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 23993215
N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 3607254
N-(2,5-dimethylphenyl)-2-[[4-ethyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126363448
N-(2,5-dimethylphenyl)-2-[(5-phenyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 126101546
2-[(5-cyclopentyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 17303230
N-[(5-butylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methyl]adamantane-1-carboxamide
CID 3495481
N-[[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 5199172
N-[[5-[(2S)-butan-2-yl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 41048642
N-(5-chloro-2-methylphenyl)-2-[(5-ethyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19716750
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-(adamantane-1-carbonylamino)propanoate
CID 8528825
2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 19634610

Frequently Asked Questions

What is the IUPAC name of N-[[4-butyl-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide?
The IUPAC name of N-[[4-butyl-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide (CID 23903977) is N-[[4-butyl-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[[4-butyl-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide?
The canonical SMILES for N-[[4-butyl-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide is CCCCn1c(CNC(=O)C23CC4CC(CC(C4)C2)C3)nnc1SCC(=O)Nc1cc(C)ccc1C.
What is the InChIKey of N-[[4-butyl-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide?
The InChIKey is HQNFDJPRWOPLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O2S/c1-4-5-8-33-24(16-29-26(35)28-13-20-10-21(14-28)12-22(11-20)15-28)31-32-27(33)36-17-25(34)30-23-9-18(2)6-7-19(23)3/h6-7,9,20-22H,4-5,8,10-17H2,1-3H3,(H,29,35)(H,30,34).
What are the key properties of N-[[4-butyl-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide?
N-[[4-butyl-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide has a molecular weight of 509.72 g/mol, XLogP of 5.26, 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-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide is sourced from PubChem (CID 23903977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).