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

C27H30ClN3O3S — CID 58554295

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

1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-(3,3-dimethylbutylamino)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 58554295) has the molecular formula C27H30ClN3O3S and a molecular weight of 512.08 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-(3,3-dimethylbutylamino)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-(3,3-dimethylbutylamino)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
• PubChem CID: 58554295
• Molecular Formula: C27H30ClN3O3S
• Molecular Weight: 512.08 g/mol
• Exact Mass: 511.17
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-(3,3-dimethylbutylamino)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
• SMILES: CC(C)(C)CCNC(c1cnc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)s1)c1ccccc1Cl
• InChI: InChI=1S/C27H30ClN3O3S/c1-26(2,3)12-13-29-23(18-6-4-5-7-19(18)28)22-15-30-25(35-22)31-24(32)27(10-11-27)17-8-9-20-21(14-17)34-16-33-20/h4-9,14-15,23,29H,10-13,16H2,1-3H3,(H,30,31,32)
• InChIKey: KZKMOTJWRQCMLS-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 72.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.08
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-(3,3-dimethylbutylamino)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (CID 58554295) is 1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-(3,3-dimethylbutylamino)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)-(3,3-dimethylbutylamino)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?

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

The InChIKey is KZKMOTJWRQCMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O3S/c1-26(2,3)12-13-29-23(18-6-4-5-7-19(18)28)22-15-30-25(35-22)31-24(32)27(10-11-27)17-8-9-20-21(14-17)34-16-33-20/h4-9,14-15,23,29H,10-13,16H2,1-3H3,(H,30,31,32).

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

1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-(3,3-dimethylbutylamino)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 512.08 g/mol, XLogP of 6.31, 8 rotatable bonds, 2 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)-(3,3-dimethylbutylamino)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 58554295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).