1-(1,3-benzodioxol-5-yl)-N-[5-[(R)-(2-chlorophenyl)-piperidin-1-ylmethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide

C26H26ClN3O3S — CID 58609789

About 1-(1,3-benzodioxol-5-yl)-N-[5-[(R)-(2-chlorophenyl)-piperidin-1-ylmethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[5-[(R)-(2-chlorophenyl)-piperidin-1-ylmethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 58609789) has the molecular formula C26H26ClN3O3S and a molecular weight of 496.03 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[5-[(R)-(2-chlorophenyl)-piperidin-1-ylmethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-N-[5-[(R)-(2-chlorophenyl)-piperidin-1-ylmethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
• PubChem CID: 58609789
• Molecular Formula: C26H26ClN3O3S
• Molecular Weight: 496.03 g/mol
• Exact Mass: 495.14
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-N-[5-[(R)-(2-chlorophenyl)-piperidin-1-ylmethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
• SMILES: O=C(Nc1ncc([C@@H](c2ccccc2Cl)N2CCCCC2)s1)C1(c2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C26H26ClN3O3S/c27-19-7-3-2-6-18(19)23(30-12-4-1-5-13-30)22-15-28-25(34-22)29-24(31)26(10-11-26)17-8-9-20-21(14-17)33-16-32-20/h2-3,6-9,14-15,23H,1,4-5,10-13,16H2,(H,28,29,31)/t23-/m1/s1
• InChIKey: YDYZACQGGHLIEJ-HSZRJFAPSA-N
• XLogP: 5.77
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.03
LogP ≤ 5	5.77
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-[(R)-(2-chlorophenyl)-piperidin-1-ylmethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[5-[(R)-(2-chlorophenyl)-piperidin-1-ylmethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (CID 58609789) is 1-(1,3-benzodioxol-5-yl)-N-[5-[(R)-(2-chlorophenyl)-piperidin-1-ylmethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[5-[(R)-(2-chlorophenyl)-piperidin-1-ylmethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[5-[(R)-(2-chlorophenyl)-piperidin-1-ylmethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is O=C(Nc1ncc([C@@H](c2ccccc2Cl)N2CCCCC2)s1)C1(c2ccc3c(c2)OCO3)CC1.

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

The InChIKey is YDYZACQGGHLIEJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H26ClN3O3S/c27-19-7-3-2-6-18(19)23(30-12-4-1-5-13-30)22-15-28-25(34-22)29-24(31)26(10-11-26)17-8-9-20-21(14-17)33-16-32-20/h2-3,6-9,14-15,23H,1,4-5,10-13,16H2,(H,28,29,31)/t23-/m1/s1.

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

1-(1,3-benzodioxol-5-yl)-N-[5-[(R)-(2-chlorophenyl)-piperidin-1-ylmethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 496.03 g/mol, XLogP of 5.77, 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-[(R)-(2-chlorophenyl)-piperidin-1-ylmethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 58609789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).