N-[3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclopropanecarboxamide

C26H28N4O6S — CID 42736967

IUPACN-[3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclopropanecarboxamide
SMILESCOc1ccc(CCN(CCC(=O)Nc2nnc(-c3ccc4c(c3)OCO4)s2)C(=O)C2CC2)cc1OC
InChIInChI=1S/C26H28N4O6S/c1-33-19-7-3-16(13-21(19)34-2)9-11-30(25(32)17-4-5-17)12-10-23(31)27-26-29-28-24(37-26)18-6-8-20-22(14-18)36-15-35-20/h3,6-8,13-14,17H,4-5,9-12,15H2,1-2H3,(H,27,29,31)
InChIKeyUNPFQLUFMYHQPY-UHFFFAOYSA-N
MW524.60 g/mol
LogP3.76
Rot. Bonds11

About N-[3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclopropanecarboxamide

N-[3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclopropanecarboxamide (PubChem CID 42736967) has the molecular formula C26H28N4O6S and a molecular weight of 524.60 g/mol. Its IUPAC name is N-[3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclopropanecarboxamide
PubChem CID42736967
Molecular FormulaC26H28N4O6S
Molecular Weight524.60 g/mol
Exact Mass524.17
IUPAC NameN-[3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclopropanecarboxamide
SMILESCOc1ccc(CCN(CCC(=O)Nc2nnc(-c3ccc4c(c3)OCO4)s2)C(=O)C2CC2)cc1OC
InChIInChI=1S/C26H28N4O6S/c1-33-19-7-3-16(13-21(19)34-2)9-11-30(25(32)17-4-5-17)12-10-23(31)27-26-29-28-24(37-26)18-6-8-20-22(14-18)36-15-35-20/h3,6-8,13-14,17H,4-5,9-12,15H2,1-2H3,(H,27,29,31)
InChIKeyUNPFQLUFMYHQPY-UHFFFAOYSA-N
XLogP3.76
TPSA112.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.60
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclopropanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclopropanecarboxamide (CID 42736967) is N-[3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclopropanecarboxamide is COc1ccc(CCN(CCC(=O)Nc2nnc(-c3ccc4c(c3)OCO4)s2)C(=O)C2CC2)cc1OC.
What is the InChIKey of N-[3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclopropanecarboxamide?
The InChIKey is UNPFQLUFMYHQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O6S/c1-33-19-7-3-16(13-21(19)34-2)9-11-30(25(32)17-4-5-17)12-10-23(31)27-26-29-28-24(37-26)18-6-8-20-22(14-18)36-15-35-20/h3,6-8,13-14,17H,4-5,9-12,15H2,1-2H3,(H,27,29,31).
What are the key properties of N-[3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclopropanecarboxamide?
N-[3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclopropanecarboxamide has a molecular weight of 524.60 g/mol, XLogP of 3.76, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclopropanecarboxamide is sourced from PubChem (CID 42736967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).