2,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-[(3-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide

C23H26Cl2N6O2S — CID 126181891

About 2,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-[(3-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide

2,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-[(3-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (PubChem CID 126181891) has the molecular formula C23H26Cl2N6O2S and a molecular weight of 521.47 g/mol. Its IUPAC name is 2,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-[(3-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-[(3-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
• PubChem CID: 126181891
• Molecular Formula: C23H26Cl2N6O2S
• Molecular Weight: 521.47 g/mol
• Exact Mass: 520.12
• IUPAC Name: 2,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-[(3-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
• SMILES: CCn1c(SCC(=O)Nc2ncccc2C)nnc1[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(C)C
• InChI: InChI=1S/C23H26Cl2N6O2S/c1-5-31-21(19(13(2)3)28-22(33)16-9-8-15(24)11-17(16)25)29-30-23(31)34-12-18(32)27-20-14(4)7-6-10-26-20/h6-11,13,19H,5,12H2,1-4H3,(H,28,33)(H,26,27,32)/t19-/m0/s1
• InChIKey: SWRRNRSOCYAYRI-IBGZPJMESA-N
• XLogP: 5.17
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.47
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-[(3-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?

The IUPAC name of 2,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-[(3-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (CID 126181891) is 2,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-[(3-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.

What is the SMILES notation for 2,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-[(3-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?

The canonical SMILES for 2,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-[(3-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is CCn1c(SCC(=O)Nc2ncccc2C)nnc1[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(C)C.

What is the InChIKey of 2,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-[(3-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?

The InChIKey is SWRRNRSOCYAYRI-IBGZPJMESA-N. The full InChI is InChI=1S/C23H26Cl2N6O2S/c1-5-31-21(19(13(2)3)28-22(33)16-9-8-15(24)11-17(16)25)29-30-23(31)34-12-18(32)27-20-14(4)7-6-10-26-20/h6-11,13,19H,5,12H2,1-4H3,(H,28,33)(H,26,27,32)/t19-/m0/s1.

What are the key properties of 2,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-[(3-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?

2,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-[(3-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide has a molecular weight of 521.47 g/mol, XLogP of 5.17, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-[(3-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is sourced from PubChem (CID 126181891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).