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

C25H27ClIN5O2S — CID 126355124

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

4-chloro-N-[(1R)-1-[5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 126355124) has the molecular formula C25H27ClIN5O2S and a molecular weight of 623.95 g/mol. Its IUPAC name is 4-chloro-N-[(1R)-1-[5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(1R)-1-[5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
• PubChem CID: 126355124
• Molecular Formula: C25H27ClIN5O2S
• Molecular Weight: 623.95 g/mol
• Exact Mass: 623.06
• IUPAC Name: 4-chloro-N-[(1R)-1-[5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccc(I)cc2C(C)C)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C25H27ClIN5O2S/c1-5-12-32-23(16(4)28-24(34)17-6-8-18(26)9-7-17)30-31-25(32)35-14-22(33)29-21-11-10-19(27)13-20(21)15(2)3/h5-11,13,15-16H,1,12,14H2,2-4H3,(H,28,34)(H,29,33)/t16-/m1/s1
• InChIKey: PULFGAGPJAHWTC-MRXNPFEDSA-N
• XLogP: 6.07
• 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	623.95
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-chloro-N-[(1R)-1-[5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 126355124) is 4-chloro-N-[(1R)-1-[5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide.

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

The canonical SMILES for 4-chloro-N-[(1R)-1-[5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide is C=CCn1c(SCC(=O)Nc2ccc(I)cc2C(C)C)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1.

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

The InChIKey is PULFGAGPJAHWTC-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H27ClIN5O2S/c1-5-12-32-23(16(4)28-24(34)17-6-8-18(26)9-7-17)30-31-25(32)35-14-22(33)29-21-11-10-19(27)13-20(21)15(2)3/h5-11,13,15-16H,1,12,14H2,2-4H3,(H,28,34)(H,29,33)/t16-/m1/s1.

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

4-chloro-N-[(1R)-1-[5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 623.95 g/mol, XLogP of 6.07, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(1R)-1-[5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 126355124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).