N-[(2R,3S)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2,4-dimethoxybenzamide

C₂₃H₂₅BrN₄O₄S — CID 98306060

About N-[(2R,3S)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2,4-dimethoxybenzamide

N-[(2R,3S)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2,4-dimethoxybenzamide (PubChem CID 98306060) has the molecular formula C₂₃H₂₅BrN₄O₄S and a molecular weight of 533.45 g/mol. Its IUPAC name is N-[(2R,3S)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2,4-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[(2R,3S)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2,4-dimethoxybenzamide
• PubChem CID: 98306060
• Molecular Formula: C₂₃H₂₅BrN₄O₄S
• Molecular Weight: 533.45 g/mol
• Exact Mass: 532.08
• IUPAC Name: N-[(2R,3S)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2,4-dimethoxybenzamide
• SMILES: CC[C@H](C)[C@@H](NC(=O)c1ccc(OC)cc1OC)C(=O)Nc1nnc(-c2cccc(Br)c2)s1
• InChI: InChI=1S/C23H25BrN4O4S/c1-5-13(2)19(25-20(29)17-10-9-16(31-3)12-18(17)32-4)21(30)26-23-28-27-22(33-23)14-7-6-8-15(24)11-14/h6-13,19H,5H2,1-4H3,(H,25,29)(H,26,28,30)/t13-,19+/m0/s1
• InChIKey: DSAXVVFTRFCSHG-ORAYPTAESA-N
• XLogP: 4.77
• TPSA: 102.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.45
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2,4-dimethoxybenzamide?

The IUPAC name of N-[(2R,3S)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2,4-dimethoxybenzamide (CID 98306060) is N-[(2R,3S)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2,4-dimethoxybenzamide.

What is the SMILES notation for N-[(2R,3S)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2,4-dimethoxybenzamide?

The canonical SMILES for N-[(2R,3S)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2,4-dimethoxybenzamide is CC[C@H](C)[C@@H](NC(=O)c1ccc(OC)cc1OC)C(=O)Nc1nnc(-c2cccc(Br)c2)s1.

What is the InChIKey of N-[(2R,3S)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2,4-dimethoxybenzamide?

The InChIKey is DSAXVVFTRFCSHG-ORAYPTAESA-N. The full InChI is InChI=1S/C23H25BrN4O4S/c1-5-13(2)19(25-20(29)17-10-9-16(31-3)12-18(17)32-4)21(30)26-23-28-27-22(33-23)14-7-6-8-15(24)11-14/h6-13,19H,5H2,1-4H3,(H,25,29)(H,26,28,30)/t13-,19+/m0/s1.

What are the key properties of N-[(2R,3S)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2,4-dimethoxybenzamide?

N-[(2R,3S)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2,4-dimethoxybenzamide has a molecular weight of 533.45 g/mol, XLogP of 4.77, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2,4-dimethoxybenzamide is sourced from PubChem (CID 98306060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 98306060 — identifiers, structure, computed properties (public domain)

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