4-methoxy-N-[(1R)-1-[4-methyl-5-[(2S)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide

C19H22N6O3S2 — CID 40990102

About 4-methoxy-N-[(1R)-1-[4-methyl-5-[(2S)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide

4-methoxy-N-[(1R)-1-[4-methyl-5-[(2S)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 40990102) has the molecular formula C19H22N6O3S2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 4-methoxy-N-[(1R)-1-[4-methyl-5-[(2S)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[(1R)-1-[4-methyl-5-[(2S)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
• PubChem CID: 40990102
• Molecular Formula: C19H22N6O3S2
• Molecular Weight: 446.56 g/mol
• Exact Mass: 446.12
• IUPAC Name: 4-methoxy-N-[(1R)-1-[4-methyl-5-[(2S)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
• SMILES: COc1ccc(C(=O)N[C@H](C)c2nnc(S[C@@H](C)C(=O)Nc3nccs3)n2C)cc1
• InChI: InChI=1S/C19H22N6O3S2/c1-11(21-17(27)13-5-7-14(28-4)8-6-13)15-23-24-19(25(15)3)30-12(2)16(26)22-18-20-9-10-29-18/h5-12H,1-4H3,(H,21,27)(H,20,22,26)/t11-,12+/m1/s1
• InChIKey: SJAQQUNFTXYADC-NEPJUHHUSA-N
• XLogP: 2.89
• TPSA: 111.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.56
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(1R)-1-[4-methyl-5-[(2S)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The IUPAC name of 4-methoxy-N-[(1R)-1-[4-methyl-5-[(2S)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 40990102) is 4-methoxy-N-[(1R)-1-[4-methyl-5-[(2S)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.

What is the SMILES notation for 4-methoxy-N-[(1R)-1-[4-methyl-5-[(2S)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The canonical SMILES for 4-methoxy-N-[(1R)-1-[4-methyl-5-[(2S)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is COc1ccc(C(=O)N[C@H](C)c2nnc(S[C@@H](C)C(=O)Nc3nccs3)n2C)cc1.

What is the InChIKey of 4-methoxy-N-[(1R)-1-[4-methyl-5-[(2S)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The InChIKey is SJAQQUNFTXYADC-NEPJUHHUSA-N. The full InChI is InChI=1S/C19H22N6O3S2/c1-11(21-17(27)13-5-7-14(28-4)8-6-13)15-23-24-19(25(15)3)30-12(2)16(26)22-18-20-9-10-29-18/h5-12H,1-4H3,(H,21,27)(H,20,22,26)/t11-,12+/m1/s1.

What are the key properties of 4-methoxy-N-[(1R)-1-[4-methyl-5-[(2S)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?

4-methoxy-N-[(1R)-1-[4-methyl-5-[(2S)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 446.56 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[(1R)-1-[4-methyl-5-[(2S)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 40990102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).