N-[5-(1,3-benzodioxole-5-carbonyl)-4-phenyl-1,3-thiazol-2-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

C28H20N2O6S — CID 162653101

IUPACN-[5-(1,3-benzodioxole-5-carbonyl)-4-phenyl-1,3-thiazol-2-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
SMILESO=C(c1ccc2c(c1)OCO2)c1sc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)nc1-c1ccccc1
InChIInChI=1S/C28H20N2O6S/c31-24(17-6-8-19-21(12-17)35-14-33-19)25-23(16-4-2-1-3-5-16)29-27(37-25)30-26(32)28(10-11-28)18-7-9-20-22(13-18)36-15-34-20/h1-9,12-13H,10-11,14-15H2,(H,29,30,32)
InChIKeyHRAROFVUPCFKAL-UHFFFAOYSA-N
MW512.54 g/mol
LogP5.17
Rot. Bonds6

About N-[5-(1,3-benzodioxole-5-carbonyl)-4-phenyl-1,3-thiazol-2-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

N-[5-(1,3-benzodioxole-5-carbonyl)-4-phenyl-1,3-thiazol-2-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (PubChem CID 162653101) has the molecular formula C28H20N2O6S and a molecular weight of 512.54 g/mol. Its IUPAC name is N-[5-(1,3-benzodioxole-5-carbonyl)-4-phenyl-1,3-thiazol-2-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[5-(1,3-benzodioxole-5-carbonyl)-4-phenyl-1,3-thiazol-2-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
PubChem CID162653101
Molecular FormulaC28H20N2O6S
Molecular Weight512.54 g/mol
Exact Mass512.10
IUPAC NameN-[5-(1,3-benzodioxole-5-carbonyl)-4-phenyl-1,3-thiazol-2-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
SMILESO=C(c1ccc2c(c1)OCO2)c1sc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)nc1-c1ccccc1
InChIInChI=1S/C28H20N2O6S/c31-24(17-6-8-19-21(12-17)35-14-33-19)25-23(16-4-2-1-3-5-16)29-27(37-25)30-26(32)28(10-11-28)18-7-9-20-22(13-18)36-15-34-20/h1-9,12-13H,10-11,14-15H2,(H,29,30,32)
InChIKeyHRAROFVUPCFKAL-UHFFFAOYSA-N
XLogP5.17
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.54
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzodioxole-5-carbonyl)-4-phenyl-1,3-thiazol-2-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The IUPAC name of N-[5-(1,3-benzodioxole-5-carbonyl)-4-phenyl-1,3-thiazol-2-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (CID 162653101) is N-[5-(1,3-benzodioxole-5-carbonyl)-4-phenyl-1,3-thiazol-2-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[5-(1,3-benzodioxole-5-carbonyl)-4-phenyl-1,3-thiazol-2-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[5-(1,3-benzodioxole-5-carbonyl)-4-phenyl-1,3-thiazol-2-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is O=C(c1ccc2c(c1)OCO2)c1sc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)nc1-c1ccccc1.
What is the InChIKey of N-[5-(1,3-benzodioxole-5-carbonyl)-4-phenyl-1,3-thiazol-2-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The InChIKey is HRAROFVUPCFKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N2O6S/c31-24(17-6-8-19-21(12-17)35-14-33-19)25-23(16-4-2-1-3-5-16)29-27(37-25)30-26(32)28(10-11-28)18-7-9-20-22(13-18)36-15-34-20/h1-9,12-13H,10-11,14-15H2,(H,29,30,32).
What are the key properties of N-[5-(1,3-benzodioxole-5-carbonyl)-4-phenyl-1,3-thiazol-2-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
N-[5-(1,3-benzodioxole-5-carbonyl)-4-phenyl-1,3-thiazol-2-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 512.54 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzodioxole-5-carbonyl)-4-phenyl-1,3-thiazol-2-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 162653101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).