1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide

C27H28ClN3O3S — CID 58609945

About 1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 58609945) has the molecular formula C27H28ClN3O3S and a molecular weight of 510.06 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
• PubChem CID: 58609945
• Molecular Formula: C27H28ClN3O3S
• Molecular Weight: 510.06 g/mol
• Exact Mass: 509.15
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
• SMILES: CC1CCCCN1C(c1cnc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)s1)c1ccccc1Cl
• InChI: InChI=1S/C27H28ClN3O3S/c1-17-6-4-5-13-31(17)24(19-7-2-3-8-20(19)28)23-15-29-26(35-23)30-25(32)27(11-12-27)18-9-10-21-22(14-18)34-16-33-21/h2-3,7-10,14-15,17,24H,4-6,11-13,16H2,1H3,(H,29,30,32)
• InChIKey: BOODPAMNOUIYHE-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.06
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (CID 58609945) is 1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-(2-methylpiperidin-1-yl)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)-(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is CC1CCCCN1C(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)-(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?

The InChIKey is BOODPAMNOUIYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O3S/c1-17-6-4-5-13-31(17)24(19-7-2-3-8-20(19)28)23-15-29-26(35-23)30-25(32)27(11-12-27)18-9-10-21-22(14-18)34-16-33-21/h2-3,7-10,14-15,17,24H,4-6,11-13,16H2,1H3,(H,29,30,32).

What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?

1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 510.06 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 58609945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).