1-(1,3-benzodioxol-5-yl)-N-[5-[(4-methoxyphenyl)-pyrrolidin-1-ylmethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide

C26H27N3O4S — CID 58554431

About 1-(1,3-benzodioxol-5-yl)-N-[5-[(4-methoxyphenyl)-pyrrolidin-1-ylmethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[5-[(4-methoxyphenyl)-pyrrolidin-1-ylmethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 58554431) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[5-[(4-methoxyphenyl)-pyrrolidin-1-ylmethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-N-[5-[(4-methoxyphenyl)-pyrrolidin-1-ylmethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
• PubChem CID: 58554431
• Molecular Formula: C26H27N3O4S
• Molecular Weight: 477.59 g/mol
• Exact Mass: 477.17
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-N-[5-[(4-methoxyphenyl)-pyrrolidin-1-ylmethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
• SMILES: COc1ccc(C(c2cnc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)s2)N2CCCC2)cc1
• InChI: InChI=1S/C26H27N3O4S/c1-31-19-7-4-17(5-8-19)23(29-12-2-3-13-29)22-15-27-25(34-22)28-24(30)26(10-11-26)18-6-9-20-21(14-18)33-16-32-20/h4-9,14-15,23H,2-3,10-13,16H2,1H3,(H,27,28,30)
• InChIKey: MEDYWDUIJUWYRQ-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 72.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.59
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[5-[(4-methoxyphenyl)-pyrrolidin-1-ylmethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[5-[(4-methoxyphenyl)-pyrrolidin-1-ylmethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (CID 58554431) is 1-(1,3-benzodioxol-5-yl)-N-[5-[(4-methoxyphenyl)-pyrrolidin-1-ylmethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[5-[(4-methoxyphenyl)-pyrrolidin-1-ylmethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[5-[(4-methoxyphenyl)-pyrrolidin-1-ylmethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is COc1ccc(C(c2cnc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)s2)N2CCCC2)cc1.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[5-[(4-methoxyphenyl)-pyrrolidin-1-ylmethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?

The InChIKey is MEDYWDUIJUWYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4S/c1-31-19-7-4-17(5-8-19)23(29-12-2-3-13-29)22-15-27-25(34-22)28-24(30)26(10-11-26)18-6-9-20-21(14-18)33-16-32-20/h4-9,14-15,23H,2-3,10-13,16H2,1H3,(H,27,28,30).

What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[5-[(4-methoxyphenyl)-pyrrolidin-1-ylmethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?

1-(1,3-benzodioxol-5-yl)-N-[5-[(4-methoxyphenyl)-pyrrolidin-1-ylmethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 477.59 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 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-[(4-methoxyphenyl)-pyrrolidin-1-ylmethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 58554431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).