3-chloro-N-[(2S,4R)-2-[3-(3,5-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]oxan-4-yl]-N-methylbenzamide

C20H23ClN6O2 — CID 135219005

IUPAC3-chloro-N-[(2S,4R)-2-[3-(3,5-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]oxan-4-yl]-N-methylbenzamide
SMILESCc1ncn(C)c1-c1n[nH]c([C@@H]2C[C@H](N(C)C(=O)c3cccc(Cl)c3)CCO2)n1
InChIInChI=1S/C20H23ClN6O2/c1-12-17(26(2)11-22-12)19-23-18(24-25-19)16-10-15(7-8-29-16)27(3)20(28)13-5-4-6-14(21)9-13/h4-6,9,11,15-16H,7-8,10H2,1-3H3,(H,23,24,25)/t15-,16+/m1/s1
InChIKeyBXXHDFMDNCTGJA-CVEARBPZSA-N
MW414.90 g/mol
LogP3.16
Rot. Bonds4

About 3-chloro-N-[(2S,4R)-2-[3-(3,5-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]oxan-4-yl]-N-methylbenzamide

3-chloro-N-[(2S,4R)-2-[3-(3,5-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]oxan-4-yl]-N-methylbenzamide (PubChem CID 135219005) has the molecular formula C20H23ClN6O2 and a molecular weight of 414.90 g/mol. Its IUPAC name is 3-chloro-N-[(2S,4R)-2-[3-(3,5-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]oxan-4-yl]-N-methylbenzamide.

Molecular Properties

Compound Name3-chloro-N-[(2S,4R)-2-[3-(3,5-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]oxan-4-yl]-N-methylbenzamide
PubChem CID135219005
Molecular FormulaC20H23ClN6O2
Molecular Weight414.90 g/mol
Exact Mass414.16
IUPAC Name3-chloro-N-[(2S,4R)-2-[3-(3,5-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]oxan-4-yl]-N-methylbenzamide
SMILESCc1ncn(C)c1-c1n[nH]c([C@@H]2C[C@H](N(C)C(=O)c3cccc(Cl)c3)CCO2)n1
InChIInChI=1S/C20H23ClN6O2/c1-12-17(26(2)11-22-12)19-23-18(24-25-19)16-10-15(7-8-29-16)27(3)20(28)13-5-4-6-14(21)9-13/h4-6,9,11,15-16H,7-8,10H2,1-3H3,(H,23,24,25)/t15-,16+/m1/s1
InChIKeyBXXHDFMDNCTGJA-CVEARBPZSA-N
XLogP3.16
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.90
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2S,4R)-2-[3-(3,5-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]oxan-4-yl]-N-methylbenzamide?
The IUPAC name of 3-chloro-N-[(2S,4R)-2-[3-(3,5-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]oxan-4-yl]-N-methylbenzamide (CID 135219005) is 3-chloro-N-[(2S,4R)-2-[3-(3,5-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]oxan-4-yl]-N-methylbenzamide.
What is the SMILES notation for 3-chloro-N-[(2S,4R)-2-[3-(3,5-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]oxan-4-yl]-N-methylbenzamide?
The canonical SMILES for 3-chloro-N-[(2S,4R)-2-[3-(3,5-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]oxan-4-yl]-N-methylbenzamide is Cc1ncn(C)c1-c1n[nH]c([C@@H]2C[C@H](N(C)C(=O)c3cccc(Cl)c3)CCO2)n1.
What is the InChIKey of 3-chloro-N-[(2S,4R)-2-[3-(3,5-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]oxan-4-yl]-N-methylbenzamide?
The InChIKey is BXXHDFMDNCTGJA-CVEARBPZSA-N. The full InChI is InChI=1S/C20H23ClN6O2/c1-12-17(26(2)11-22-12)19-23-18(24-25-19)16-10-15(7-8-29-16)27(3)20(28)13-5-4-6-14(21)9-13/h4-6,9,11,15-16H,7-8,10H2,1-3H3,(H,23,24,25)/t15-,16+/m1/s1.
What are the key properties of 3-chloro-N-[(2S,4R)-2-[3-(3,5-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]oxan-4-yl]-N-methylbenzamide?
3-chloro-N-[(2S,4R)-2-[3-(3,5-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]oxan-4-yl]-N-methylbenzamide has a molecular weight of 414.90 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2S,4R)-2-[3-(3,5-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]oxan-4-yl]-N-methylbenzamide is sourced from PubChem (CID 135219005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).