N-[(1S)-1-[5-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide

C25H25BrN6O2S2 — CID 126135633

About N-[(1S)-1-[5-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide

N-[(1S)-1-[5-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide (PubChem CID 126135633) has the molecular formula C25H25BrN6O2S2 and a molecular weight of 585.55 g/mol. Its IUPAC name is N-[(1S)-1-[5-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[5-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
• PubChem CID: 126135633
• Molecular Formula: C25H25BrN6O2S2
• Molecular Weight: 585.55 g/mol
• Exact Mass: 584.07
• IUPAC Name: N-[(1S)-1-[5-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
• SMILES: CCn1c(SCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1
• InChI: InChI=1S/C25H25BrN6O2S2/c1-4-32-22(16(3)27-23(34)18-7-5-15(2)6-8-18)30-31-25(32)36-14-21(33)29-24-28-20(13-35-24)17-9-11-19(26)12-10-17/h5-13,16H,4,14H2,1-3H3,(H,27,34)(H,28,29,33)/t16-/m0/s1
• InChIKey: GDAWRDREZZQALV-INIZCTEOSA-N
• XLogP: 5.71
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.55
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide?

The IUPAC name of N-[(1S)-1-[5-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide (CID 126135633) is N-[(1S)-1-[5-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide.

What is the SMILES notation for N-[(1S)-1-[5-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide?

The canonical SMILES for N-[(1S)-1-[5-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide is CCn1c(SCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1.

What is the InChIKey of N-[(1S)-1-[5-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide?

The InChIKey is GDAWRDREZZQALV-INIZCTEOSA-N. The full InChI is InChI=1S/C25H25BrN6O2S2/c1-4-32-22(16(3)27-23(34)18-7-5-15(2)6-8-18)30-31-25(32)36-14-21(33)29-24-28-20(13-35-24)17-9-11-19(26)12-10-17/h5-13,16H,4,14H2,1-3H3,(H,27,34)(H,28,29,33)/t16-/m0/s1.

What are the key properties of N-[(1S)-1-[5-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide?

N-[(1S)-1-[5-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide has a molecular weight of 585.55 g/mol, XLogP of 5.71, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[5-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide is sourced from PubChem (CID 126135633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).