(1S,2S)-N-[4-[(S)-cyclopropyl-(3-methyl-1,2-oxazol-4-yl)methyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide

C27H34N8O5S — CID 134523558

About (1S,2S)-N-[4-[(S)-cyclopropyl-(3-methyl-1,2-oxazol-4-yl)methyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide

(1S,2S)-N-[4-[(S)-cyclopropyl-(3-methyl-1,2-oxazol-4-yl)methyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide (PubChem CID 134523558) has the molecular formula C27H34N8O5S and a molecular weight of 582.69 g/mol. Its IUPAC name is (1S,2S)-N-[4-[(S)-cyclopropyl-(3-methyl-1,2-oxazol-4-yl)methyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide.

Molecular Properties

• Compound Name: (1S,2S)-N-[4-[(S)-cyclopropyl-(3-methyl-1,2-oxazol-4-yl)methyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
• PubChem CID: 134523558
• Molecular Formula: C27H34N8O5S
• Molecular Weight: 582.69 g/mol
• Exact Mass: 582.24
• IUPAC Name: (1S,2S)-N-[4-[(S)-cyclopropyl-(3-methyl-1,2-oxazol-4-yl)methyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
• SMILES: COc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@@H](OC(C)C)c3ncc(C)cn3)n2[C@H](c2conc2C)C2CC2)n1
• InChI: InChI=1S/C27H34N8O5S/c1-15(2)40-24(25-28-12-16(3)13-29-25)18(5)41(36,37)34-27-32-31-26(21-8-7-9-22(30-21)38-6)35(27)23(19-10-11-19)20-14-39-33-17(20)4/h7-9,12-15,18-19,23-24H,10-11H2,1-6H3,(H,32,34)/t18-,23-,24+/m0/s1
• InChIKey: SZTWSASEQVOWLA-GKVQRAMASA-N
• XLogP: 4.04
• TPSA: 160.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.69
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-N-[4-[(S)-cyclopropyl-(3-methyl-1,2-oxazol-4-yl)methyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide?

The IUPAC name of (1S,2S)-N-[4-[(S)-cyclopropyl-(3-methyl-1,2-oxazol-4-yl)methyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide (CID 134523558) is (1S,2S)-N-[4-[(S)-cyclopropyl-(3-methyl-1,2-oxazol-4-yl)methyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide.

What is the SMILES notation for (1S,2S)-N-[4-[(S)-cyclopropyl-(3-methyl-1,2-oxazol-4-yl)methyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide?

The canonical SMILES for (1S,2S)-N-[4-[(S)-cyclopropyl-(3-methyl-1,2-oxazol-4-yl)methyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide is COc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@@H](OC(C)C)c3ncc(C)cn3)n2[C@H](c2conc2C)C2CC2)n1.

What is the InChIKey of (1S,2S)-N-[4-[(S)-cyclopropyl-(3-methyl-1,2-oxazol-4-yl)methyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide?

The InChIKey is SZTWSASEQVOWLA-GKVQRAMASA-N. The full InChI is InChI=1S/C27H34N8O5S/c1-15(2)40-24(25-28-12-16(3)13-29-25)18(5)41(36,37)34-27-32-31-26(21-8-7-9-22(30-21)38-6)35(27)23(19-10-11-19)20-14-39-33-17(20)4/h7-9,12-15,18-19,23-24H,10-11H2,1-6H3,(H,32,34)/t18-,23-,24+/m0/s1.

What are the key properties of (1S,2S)-N-[4-[(S)-cyclopropyl-(3-methyl-1,2-oxazol-4-yl)methyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide?

(1S,2S)-N-[4-[(S)-cyclopropyl-(3-methyl-1,2-oxazol-4-yl)methyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide has a molecular weight of 582.69 g/mol, XLogP of 4.04, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S)-N-[4-[(S)-cyclopropyl-(3-methyl-1,2-oxazol-4-yl)methyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide is sourced from PubChem (CID 134523558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).