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

C19H18Cl2FN5O4S2 — CID 68627321

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

[2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl] methyl carbonate (PubChem CID 68627321) has the molecular formula C19H18Cl2FN5O4S2 and a molecular weight of 534.42 g/mol. Its IUPAC name is [2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl] methyl carbonate.

Molecular Properties

• Compound Name: [2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl] methyl carbonate
• PubChem CID: 68627321
• Molecular Formula: C19H18Cl2FN5O4S2
• Molecular Weight: 534.42 g/mol
• Exact Mass: 533.02
• IUPAC Name: [2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl] methyl carbonate
• SMILES: COC(=O)Oc1sc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](F)C2)nc1-c1nccs1
• InChI: InChI=1S/C19H18Cl2FN5O4S2/c1-8-11(20)12(21)13(24-8)15(28)25-10-3-5-27(7-9(10)22)18-26-14(16-23-4-6-32-16)17(33-18)31-19(29)30-2/h4,6,9-10,24H,3,5,7H2,1-2H3,(H,25,28)/t9-,10+/m0/s1
• InChIKey: XVUJJYDSAVCGRE-VHSXEESVSA-N
• XLogP: 4.70
• TPSA: 109.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.42
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
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-fluoropiperidin-1-yl]-4-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl] methyl carbonate?

The IUPAC name of [2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl] methyl carbonate (CID 68627321) is [2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl] methyl carbonate.

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

The canonical SMILES for [2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl] methyl carbonate is COC(=O)Oc1sc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](F)C2)nc1-c1nccs1.

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

The InChIKey is XVUJJYDSAVCGRE-VHSXEESVSA-N. The full InChI is InChI=1S/C19H18Cl2FN5O4S2/c1-8-11(20)12(21)13(24-8)15(28)25-10-3-5-27(7-9(10)22)18-26-14(16-23-4-6-32-16)17(33-18)31-19(29)30-2/h4,6,9-10,24H,3,5,7H2,1-2H3,(H,25,28)/t9-,10+/m0/s1.

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

[2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl] methyl carbonate has a molecular weight of 534.42 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 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-fluoropiperidin-1-yl]-4-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl] methyl carbonate is sourced from PubChem (CID 68627321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).