N-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]-4-(1H-1,2,4-triazol-5-yl)benzamide

C21H23N5O3 — CID 50973742

IUPACN-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]-4-(1H-1,2,4-triazol-5-yl)benzamide
SMILESCOc1cc(NC(=O)c2ccc(-c3ncn[nH]3)cc2)ccc1NC(=O)C(C)(C)C
InChIInChI=1S/C21H23N5O3/c1-21(2,3)20(28)25-16-10-9-15(11-17(16)29-4)24-19(27)14-7-5-13(6-8-14)18-22-12-23-26-18/h5-12H,1-4H3,(H,24,27)(H,25,28)(H,22,23,26)
InChIKeySUACUNKQOVAZKF-UHFFFAOYSA-N
MW393.45 g/mol
LogP3.72
Rot. Bonds5

About N-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]-4-(1H-1,2,4-triazol-5-yl)benzamide

N-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]-4-(1H-1,2,4-triazol-5-yl)benzamide (PubChem CID 50973742) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is N-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]-4-(1H-1,2,4-triazol-5-yl)benzamide.

Molecular Properties

Compound NameN-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]-4-(1H-1,2,4-triazol-5-yl)benzamide
PubChem CID50973742
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC NameN-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]-4-(1H-1,2,4-triazol-5-yl)benzamide
SMILESCOc1cc(NC(=O)c2ccc(-c3ncn[nH]3)cc2)ccc1NC(=O)C(C)(C)C
InChIInChI=1S/C21H23N5O3/c1-21(2,3)20(28)25-16-10-9-15(11-17(16)29-4)24-19(27)14-7-5-13(6-8-14)18-22-12-23-26-18/h5-12H,1-4H3,(H,24,27)(H,25,28)(H,22,23,26)
InChIKeySUACUNKQOVAZKF-UHFFFAOYSA-N
XLogP3.72
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]-4-(1H-1,2,4-triazol-5-yl)benzamide?
The IUPAC name of N-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]-4-(1H-1,2,4-triazol-5-yl)benzamide (CID 50973742) is N-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]-4-(1H-1,2,4-triazol-5-yl)benzamide.
What is the SMILES notation for N-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]-4-(1H-1,2,4-triazol-5-yl)benzamide?
The canonical SMILES for N-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]-4-(1H-1,2,4-triazol-5-yl)benzamide is COc1cc(NC(=O)c2ccc(-c3ncn[nH]3)cc2)ccc1NC(=O)C(C)(C)C.
What is the InChIKey of N-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]-4-(1H-1,2,4-triazol-5-yl)benzamide?
The InChIKey is SUACUNKQOVAZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-21(2,3)20(28)25-16-10-9-15(11-17(16)29-4)24-19(27)14-7-5-13(6-8-14)18-22-12-23-26-18/h5-12H,1-4H3,(H,24,27)(H,25,28)(H,22,23,26).
What are the key properties of N-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]-4-(1H-1,2,4-triazol-5-yl)benzamide?
N-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]-4-(1H-1,2,4-triazol-5-yl)benzamide has a molecular weight of 393.45 g/mol, XLogP of 3.72, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]-4-(1H-1,2,4-triazol-5-yl)benzamide is sourced from PubChem (CID 50973742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).