2-[[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide

C22H23ClN6O3 — CID 40968432

IUPAC2-[[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESO=C(CNc1ccccc1C(=O)NC[C@@H]1CCCO1)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C22H23ClN6O3/c23-15-7-8-20(29-14-24-13-27-29)19(10-15)28-21(30)12-25-18-6-2-1-5-17(18)22(31)26-11-16-4-3-9-32-16/h1-2,5-8,10,13-14,16,25H,3-4,9,11-12H2,(H,26,31)(H,28,30)/t16-/m0/s1
InChIKeyPDDCZKGMZNQGPU-INIZCTEOSA-N
MW454.92 g/mol
LogP2.88
Rot. Bonds8

About 2-[[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide

2-[[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide (PubChem CID 40968432) has the molecular formula C22H23ClN6O3 and a molecular weight of 454.92 g/mol. Its IUPAC name is 2-[[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name2-[[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
PubChem CID40968432
Molecular FormulaC22H23ClN6O3
Molecular Weight454.92 g/mol
Exact Mass454.15
IUPAC Name2-[[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESO=C(CNc1ccccc1C(=O)NC[C@@H]1CCCO1)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C22H23ClN6O3/c23-15-7-8-20(29-14-24-13-27-29)19(10-15)28-21(30)12-25-18-6-2-1-5-17(18)22(31)26-11-16-4-3-9-32-16/h1-2,5-8,10,13-14,16,25H,3-4,9,11-12H2,(H,26,31)(H,28,30)/t16-/m0/s1
InChIKeyPDDCZKGMZNQGPU-INIZCTEOSA-N
XLogP2.88
TPSA110.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.92
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 41089533
N-[[(2S)-oxolan-2-yl]methyl]-2-[[2-oxo-2-(2-phenoxyanilino)ethyl]amino]benzamide
CID 41210911
2-[[2-(cyclopentylamino)-2-oxoethyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 41084647
2-[[2-oxo-2-[3-(oxolan-2-ylmethylcarbamoyl)anilino]ethyl]amino]benzamide
CID 54812102
2-[[2-(2,5-dichlorophenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 46420350
N-[[(2R)-oxolan-2-yl]methyl]-2-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]amino]benzamide
CID 25383704
N-[[(2S)-oxolan-2-yl]methyl]-2-[[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]amino]benzamide
CID 25383699
N-(oxolan-2-ylmethyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 18160252
2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 46616572
2-chloro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 668841
2-[[2-(2,4-dimethylphenyl)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 133200000
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 7976562

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of 2-[[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide (CID 40968432) is 2-[[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 2-[[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 2-[[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide is O=C(CNc1ccccc1C(=O)NC[C@@H]1CCCO1)Nc1cc(Cl)ccc1-n1cncn1.
What is the InChIKey of 2-[[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The InChIKey is PDDCZKGMZNQGPU-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23ClN6O3/c23-15-7-8-20(29-14-24-13-27-29)19(10-15)28-21(30)12-25-18-6-2-1-5-17(18)22(31)26-11-16-4-3-9-32-16/h1-2,5-8,10,13-14,16,25H,3-4,9,11-12H2,(H,26,31)(H,28,30)/t16-/m0/s1.
What are the key properties of 2-[[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
2-[[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide has a molecular weight of 454.92 g/mol, XLogP of 2.88, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 40968432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).