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

C26H28ClN3O4S — CID 58554430

About 1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-[[(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-chlorophenyl)-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 58554430) has the molecular formula C26H28ClN3O4S and a molecular weight of 514.05 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-[[(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-chlorophenyl)-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
• PubChem CID: 58554430
• Molecular Formula: C26H28ClN3O4S
• Molecular Weight: 514.05 g/mol
• Exact Mass: 513.15
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-[[(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)c1ccccc1Cl
• InChI: InChI=1S/C26H28ClN3O4S/c1-15(2)19(13-31)29-23(17-5-3-4-6-18(17)27)22-12-28-25(35-22)30-24(32)26(9-10-26)16-7-8-20-21(11-16)34-14-33-20/h3-8,11-12,15,19,23,29,31H,9-10,13-14H2,1-2H3,(H,28,30,32)/t19-,23?/m0/s1
• InChIKey: JITMETSEOXCOMI-HSTJUUNISA-N
• XLogP: 4.89
• TPSA: 92.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.05
LogP ≤ 5	4.89
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-chlorophenyl)-[[(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-chlorophenyl)-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (CID 58554430) is 1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-[[(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-chlorophenyl)-[[(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-chlorophenyl)-[[(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)c1ccccc1Cl.

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

The InChIKey is JITMETSEOXCOMI-HSTJUUNISA-N. The full InChI is InChI=1S/C26H28ClN3O4S/c1-15(2)19(13-31)29-23(17-5-3-4-6-18(17)27)22-12-28-25(35-22)30-24(32)26(9-10-26)16-7-8-20-21(11-16)34-14-33-20/h3-8,11-12,15,19,23,29,31H,9-10,13-14H2,1-2H3,(H,28,30,32)/t19-,23?/m0/s1.

What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-[[(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-chlorophenyl)-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 514.05 g/mol, XLogP of 4.89, 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-chlorophenyl)-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 58554430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).