[2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(5-methylpyrazin-2-yl)-1,3-thiazol-5-yl] hydrogen carbonate

C21H22Cl2N6O5S — CID 68630659

About [2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(5-methylpyrazin-2-yl)-1,3-thiazol-5-yl] hydrogen carbonate

[2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(5-methylpyrazin-2-yl)-1,3-thiazol-5-yl] hydrogen carbonate (PubChem CID 68630659) has the molecular formula C21H22Cl2N6O5S and a molecular weight of 541.42 g/mol. Its IUPAC name is [2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(5-methylpyrazin-2-yl)-1,3-thiazol-5-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(5-methylpyrazin-2-yl)-1,3-thiazol-5-yl] hydrogen carbonate
• PubChem CID: 68630659
• Molecular Formula: C21H22Cl2N6O5S
• Molecular Weight: 541.42 g/mol
• Exact Mass: 540.07
• IUPAC Name: [2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(5-methylpyrazin-2-yl)-1,3-thiazol-5-yl] hydrogen carbonate
• SMILES: CO[C@H]1CN(c2nc(-c3cnc(C)cn3)c(OC(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
• InChI: InChI=1S/C21H22Cl2N6O5S/c1-9-6-25-12(7-24-9)16-19(34-21(31)32)35-20(28-16)29-5-4-11(13(8-29)33-3)27-18(30)17-15(23)14(22)10(2)26-17/h6-7,11,13,26H,4-5,8H2,1-3H3,(H,27,30)(H,31,32)/t11-,13+/m1/s1
• InChIKey: FNQAQPOCHQCUKU-YPMHNXCESA-N
• XLogP: 3.93
• TPSA: 142.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.42
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(5-methylpyrazin-2-yl)-1,3-thiazol-5-yl] hydrogen carbonate?

The IUPAC name of [2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(5-methylpyrazin-2-yl)-1,3-thiazol-5-yl] hydrogen carbonate (CID 68630659) is [2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(5-methylpyrazin-2-yl)-1,3-thiazol-5-yl] hydrogen carbonate.

What is the SMILES notation for [2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(5-methylpyrazin-2-yl)-1,3-thiazol-5-yl] hydrogen carbonate?

The canonical SMILES for [2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(5-methylpyrazin-2-yl)-1,3-thiazol-5-yl] hydrogen carbonate is CO[C@H]1CN(c2nc(-c3cnc(C)cn3)c(OC(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl.

What is the InChIKey of [2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(5-methylpyrazin-2-yl)-1,3-thiazol-5-yl] hydrogen carbonate?

The InChIKey is FNQAQPOCHQCUKU-YPMHNXCESA-N. The full InChI is InChI=1S/C21H22Cl2N6O5S/c1-9-6-25-12(7-24-9)16-19(34-21(31)32)35-20(28-16)29-5-4-11(13(8-29)33-3)27-18(30)17-15(23)14(22)10(2)26-17/h6-7,11,13,26H,4-5,8H2,1-3H3,(H,27,30)(H,31,32)/t11-,13+/m1/s1.

What are the key properties of [2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(5-methylpyrazin-2-yl)-1,3-thiazol-5-yl] hydrogen carbonate?

[2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(5-methylpyrazin-2-yl)-1,3-thiazol-5-yl] hydrogen carbonate has a molecular weight of 541.42 g/mol, XLogP of 3.93, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(5-methylpyrazin-2-yl)-1,3-thiazol-5-yl] hydrogen carbonate is sourced from PubChem (CID 68630659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).