1-[[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(4-methylphenyl)cyclohexane-1-carboxamide

C23H28N6O3 — CID 1286281

IUPAC1-[[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(4-methylphenyl)cyclohexane-1-carboxamide
SMILESCc1ccc(NC(=O)C2(N(Cc3ccco3)C(=O)Cc3nc(N)n[nH]3)CCCCC2)cc1
InChIInChI=1S/C23H28N6O3/c1-16-7-9-17(10-8-16)25-21(31)23(11-3-2-4-12-23)29(15-18-6-5-13-32-18)20(30)14-19-26-22(24)28-27-19/h5-10,13H,2-4,11-12,14-15H2,1H3,(H,25,31)(H3,24,26,27,28)
InChIKeyLKASVYWEHBSNIC-UHFFFAOYSA-N
MW436.52 g/mol
LogP3.20
Rot. Bonds7

About 1-[[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(4-methylphenyl)cyclohexane-1-carboxamide

1-[[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(4-methylphenyl)cyclohexane-1-carboxamide (PubChem CID 1286281) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is 1-[[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(4-methylphenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-[[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(4-methylphenyl)cyclohexane-1-carboxamide
PubChem CID1286281
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC Name1-[[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(4-methylphenyl)cyclohexane-1-carboxamide
SMILESCc1ccc(NC(=O)C2(N(Cc3ccco3)C(=O)Cc3nc(N)n[nH]3)CCCCC2)cc1
InChIInChI=1S/C23H28N6O3/c1-16-7-9-17(10-8-16)25-21(31)23(11-3-2-4-12-23)29(15-18-6-5-13-32-18)20(30)14-19-26-22(24)28-27-19/h5-10,13H,2-4,11-12,14-15H2,1H3,(H,25,31)(H3,24,26,27,28)
InChIKeyLKASVYWEHBSNIC-UHFFFAOYSA-N
XLogP3.20
TPSA130.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-(N-[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]anilino)-N-(2-methylphenyl)cyclohexane-1-carboxamide
CID 4616773
N-[1-[(4-bromophenyl)carbamoyl]cyclohexyl]-N-(furan-2-ylmethyl)-2-hydroxybenzamide
CID 1273056
1-[[2-(2,4-dichlorophenoxy)acetyl]-(furan-2-ylmethyl)amino]-N-(3-methylphenyl)cyclopentane-1-carboxamide
CID 1047305
1-[[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(furan-2-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)cyclohexane-1-carboxamide
CID 17037661
1-[furan-2-ylmethyl-[2-(4-phenyl-2-sulfanylideneimidazolidin-1-yl)acetyl]amino]-N-(4-morpholin-4-ylphenyl)cyclohexane-1-carboxamide
CID 5215214
3-amino-N-cyclopropyl-N-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-carboxamide
CID 62793672
1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide
CID 43820867
1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide
CID 43821016
N-[4-(dimethylamino)phenyl]-4-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(furan-2-ylmethyl)amino]thiane-4-carboxamide
CID 98203110
1-amino-N-cyclopentyl-N-(furan-2-ylmethyl)cyclohexane-1-carboxamide
CID 60940015
(2S)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-methyloxane-2-carboxamide
CID 125443988
1-(N-(2-acetamidoacetyl)anilino)-N-(4-methylphenyl)cyclohexane-1-carboxamide
CID 3995261

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(4-methylphenyl)cyclohexane-1-carboxamide?
The IUPAC name of 1-[[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(4-methylphenyl)cyclohexane-1-carboxamide (CID 1286281) is 1-[[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(4-methylphenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 1-[[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(4-methylphenyl)cyclohexane-1-carboxamide?
The canonical SMILES for 1-[[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(4-methylphenyl)cyclohexane-1-carboxamide is Cc1ccc(NC(=O)C2(N(Cc3ccco3)C(=O)Cc3nc(N)n[nH]3)CCCCC2)cc1.
What is the InChIKey of 1-[[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(4-methylphenyl)cyclohexane-1-carboxamide?
The InChIKey is LKASVYWEHBSNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-16-7-9-17(10-8-16)25-21(31)23(11-3-2-4-12-23)29(15-18-6-5-13-32-18)20(30)14-19-26-22(24)28-27-19/h5-10,13H,2-4,11-12,14-15H2,1H3,(H,25,31)(H3,24,26,27,28).
What are the key properties of 1-[[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(4-methylphenyl)cyclohexane-1-carboxamide?
1-[[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(4-methylphenyl)cyclohexane-1-carboxamide has a molecular weight of 436.52 g/mol, XLogP of 3.20, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(4-methylphenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 1286281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).