butyl 4-[[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]carbamoylamino]benzoate

C21H27N7O4 — CID 97349345

IUPACbutyl 4-[[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]carbamoylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)N[C@H](CC(C)C)c2nc(-c3ncn[nH]3)no2)cc1
InChIInChI=1S/C21H27N7O4/c1-4-5-10-31-20(29)14-6-8-15(9-7-14)24-21(30)25-16(11-13(2)3)19-26-18(28-32-19)17-22-12-23-27-17/h6-9,12-13,16H,4-5,10-11H2,1-3H3,(H,22,23,27)(H2,24,25,30)/t16-/m1/s1
InChIKeyNXTGFVBSDQUWOZ-MRXNPFEDSA-N
MW441.49 g/mol
LogP3.72
Rot. Bonds10

About butyl 4-[[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]carbamoylamino]benzoate

butyl 4-[[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]carbamoylamino]benzoate (PubChem CID 97349345) has the molecular formula C21H27N7O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is butyl 4-[[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]carbamoylamino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]carbamoylamino]benzoate
PubChem CID97349345
Molecular FormulaC21H27N7O4
Molecular Weight441.49 g/mol
Exact Mass441.21
IUPAC Namebutyl 4-[[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]carbamoylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)N[C@H](CC(C)C)c2nc(-c3ncn[nH]3)no2)cc1
InChIInChI=1S/C21H27N7O4/c1-4-5-10-31-20(29)14-6-8-15(9-7-14)24-21(30)25-16(11-13(2)3)19-26-18(28-32-19)17-22-12-23-27-17/h6-9,12-13,16H,4-5,10-11H2,1-3H3,(H,22,23,27)(H2,24,25,30)/t16-/m1/s1
InChIKeyNXTGFVBSDQUWOZ-MRXNPFEDSA-N
XLogP3.72
TPSA147.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 4-[[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]carbamoylamino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

1-(4-fluorophenyl)-3-[3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]urea
CID 75444060
1-[(1S)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-3-phenylurea
CID 97334991
1-(3,5-dimethoxyphenyl)-3-[3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]urea
CID 75453171
1-[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-3-(pyridin-3-ylmethyl)urea
CID 97257475
ethyl 4-[(3-methyl-1-pyridin-2-ylbutyl)carbamoylamino]benzoate
CID 171679582
butyl 4-[(4-fluorophenyl)carbamoylamino]benzoate
CID 11624073
butyl 4-(2-methylprop-2-enoylamino)benzoate
CID 46708094
butyl 4-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzoate
CID 55342261
1-[(1R)-2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-3-prop-2-enylurea
CID 97239707
butyl 4-(1H-indazole-3-carbonylamino)benzoate
CID 16866357
ethyl 4-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]benzoate
CID 70396945
1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-[2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]urea
CID 154864202

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]carbamoylamino]benzoate?
The IUPAC name of butyl 4-[[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]carbamoylamino]benzoate (CID 97349345) is butyl 4-[[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]carbamoylamino]benzoate.
What is the SMILES notation for butyl 4-[[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]carbamoylamino]benzoate?
The canonical SMILES for butyl 4-[[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]carbamoylamino]benzoate is CCCCOC(=O)c1ccc(NC(=O)N[C@H](CC(C)C)c2nc(-c3ncn[nH]3)no2)cc1.
What is the InChIKey of butyl 4-[[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]carbamoylamino]benzoate?
The InChIKey is NXTGFVBSDQUWOZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H27N7O4/c1-4-5-10-31-20(29)14-6-8-15(9-7-14)24-21(30)25-16(11-13(2)3)19-26-18(28-32-19)17-22-12-23-27-17/h6-9,12-13,16H,4-5,10-11H2,1-3H3,(H,22,23,27)(H2,24,25,30)/t16-/m1/s1.
What are the key properties of butyl 4-[[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]carbamoylamino]benzoate?
butyl 4-[[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]carbamoylamino]benzoate has a molecular weight of 441.49 g/mol, XLogP of 3.72, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]carbamoylamino]benzoate is sourced from PubChem (CID 97349345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).