N-[(1R)-1-[5-[2-(4-bromo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide

C26H30BrN5O2S — CID 126358997

About N-[(1R)-1-[5-[2-(4-bromo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide

N-[(1R)-1-[5-[2-(4-bromo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide (PubChem CID 126358997) has the molecular formula C26H30BrN5O2S and a molecular weight of 556.53 g/mol. Its IUPAC name is N-[(1R)-1-[5-[2-(4-bromo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[5-[2-(4-bromo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
• PubChem CID: 126358997
• Molecular Formula: C26H30BrN5O2S
• Molecular Weight: 556.53 g/mol
• Exact Mass: 555.13
• IUPAC Name: N-[(1R)-1-[5-[2-(4-bromo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccc(Br)cc2C(C)C)nnc1[C@@H](C)NC(=O)c1cccc(C)c1
• InChI: InChI=1S/C26H30BrN5O2S/c1-6-12-32-24(18(5)28-25(34)19-9-7-8-17(4)13-19)30-31-26(32)35-15-23(33)29-22-11-10-20(27)14-21(22)16(2)3/h6-11,13-14,16,18H,1,12,15H2,2-5H3,(H,28,34)(H,29,33)/t18-/m1/s1
• InChIKey: KHLYNIYETPCTAN-GOSISDBHSA-N
• XLogP: 5.88
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.53
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[5-[2-(4-bromo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide?

The IUPAC name of N-[(1R)-1-[5-[2-(4-bromo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide (CID 126358997) is N-[(1R)-1-[5-[2-(4-bromo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide.

What is the SMILES notation for N-[(1R)-1-[5-[2-(4-bromo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide?

The canonical SMILES for N-[(1R)-1-[5-[2-(4-bromo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide is C=CCn1c(SCC(=O)Nc2ccc(Br)cc2C(C)C)nnc1[C@@H](C)NC(=O)c1cccc(C)c1.

What is the InChIKey of N-[(1R)-1-[5-[2-(4-bromo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide?

The InChIKey is KHLYNIYETPCTAN-GOSISDBHSA-N. The full InChI is InChI=1S/C26H30BrN5O2S/c1-6-12-32-24(18(5)28-25(34)19-9-7-8-17(4)13-19)30-31-26(32)35-15-23(33)29-22-11-10-20(27)14-21(22)16(2)3/h6-11,13-14,16,18H,1,12,15H2,2-5H3,(H,28,34)(H,29,33)/t18-/m1/s1.

What are the key properties of N-[(1R)-1-[5-[2-(4-bromo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide?

N-[(1R)-1-[5-[2-(4-bromo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide has a molecular weight of 556.53 g/mol, XLogP of 5.88, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[5-[2-(4-bromo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide is sourced from PubChem (CID 126358997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).