1-(1,3-benzodioxol-5-yl)-N-[5-[(2,5-difluorophenyl)-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide

C26H27F2N3O4S — CID 58554434

About 1-(1,3-benzodioxol-5-yl)-N-[5-[(2,5-difluorophenyl)-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[5-[(2,5-difluorophenyl)-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 58554434) has the molecular formula C26H27F2N3O4S and a molecular weight of 515.58 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[5-[(2,5-difluorophenyl)-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-N-[5-[(2,5-difluorophenyl)-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
• PubChem CID: 58554434
• Molecular Formula: C26H27F2N3O4S
• Molecular Weight: 515.58 g/mol
• Exact Mass: 515.17
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-N-[5-[(2,5-difluorophenyl)-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
• SMILES: CC(C)[C@H](CO)NC(c1cnc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)s1)c1cc(F)ccc1F
• InChI: InChI=1S/C26H27F2N3O4S/c1-14(2)19(12-32)30-23(17-10-16(27)4-5-18(17)28)22-11-29-25(36-22)31-24(33)26(7-8-26)15-3-6-20-21(9-15)35-13-34-20/h3-6,9-11,14,19,23,30,32H,7-8,12-13H2,1-2H3,(H,29,31,33)/t19-,23?/m0/s1
• InChIKey: YLLIPBYXHIEULU-HSTJUUNISA-N
• XLogP: 4.52
• TPSA: 92.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.58
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[5-[(2,5-difluorophenyl)-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[5-[(2,5-difluorophenyl)-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (CID 58554434) is 1-(1,3-benzodioxol-5-yl)-N-[5-[(2,5-difluorophenyl)-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[5-[(2,5-difluorophenyl)-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[5-[(2,5-difluorophenyl)-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is CC(C)[C@H](CO)NC(c1cnc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)s1)c1cc(F)ccc1F.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[5-[(2,5-difluorophenyl)-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?

The InChIKey is YLLIPBYXHIEULU-HSTJUUNISA-N. The full InChI is InChI=1S/C26H27F2N3O4S/c1-14(2)19(12-32)30-23(17-10-16(27)4-5-18(17)28)22-11-29-25(36-22)31-24(33)26(7-8-26)15-3-6-20-21(9-15)35-13-34-20/h3-6,9-11,14,19,23,30,32H,7-8,12-13H2,1-2H3,(H,29,31,33)/t19-,23?/m0/s1.

What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[5-[(2,5-difluorophenyl)-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?

1-(1,3-benzodioxol-5-yl)-N-[5-[(2,5-difluorophenyl)-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 515.58 g/mol, XLogP of 4.52, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-N-[5-[(2,5-difluorophenyl)-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 58554434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).