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

C26H27N3O3S — CID 58554370

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

1-(1,3-benzodioxol-5-yl)-N-[5-[phenyl(piperidin-1-yl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 58554370) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[5-[phenyl(piperidin-1-yl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-N-[5-[phenyl(piperidin-1-yl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
• PubChem CID: 58554370
• Molecular Formula: C26H27N3O3S
• Molecular Weight: 461.59 g/mol
• Exact Mass: 461.18
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-N-[5-[phenyl(piperidin-1-yl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
• SMILES: O=C(Nc1ncc(C(c2ccccc2)N2CCCCC2)s1)C1(c2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C26H27N3O3S/c30-24(26(11-12-26)19-9-10-20-21(15-19)32-17-31-20)28-25-27-16-22(33-25)23(18-7-3-1-4-8-18)29-13-5-2-6-14-29/h1,3-4,7-10,15-16,23H,2,5-6,11-14,17H2,(H,27,28,30)
• InChIKey: ABICGCKHOMWRCH-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.59
LogP ≤ 5	5.12
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-[phenyl(piperidin-1-yl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[5-[phenyl(piperidin-1-yl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (CID 58554370) is 1-(1,3-benzodioxol-5-yl)-N-[5-[phenyl(piperidin-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-[phenyl(piperidin-1-yl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[5-[phenyl(piperidin-1-yl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is O=C(Nc1ncc(C(c2ccccc2)N2CCCCC2)s1)C1(c2ccc3c(c2)OCO3)CC1.

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

The InChIKey is ABICGCKHOMWRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S/c30-24(26(11-12-26)19-9-10-20-21(15-19)32-17-31-20)28-25-27-16-22(33-25)23(18-7-3-1-4-8-18)29-13-5-2-6-14-29/h1,3-4,7-10,15-16,23H,2,5-6,11-14,17H2,(H,27,28,30).

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

1-(1,3-benzodioxol-5-yl)-N-[5-[phenyl(piperidin-1-yl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 461.59 g/mol, XLogP of 5.12, 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-[phenyl(piperidin-1-yl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 58554370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).