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

C30H26N2O5S — CID 162645952

IUPAC1-(1,3-benzodioxol-5-yl)-N-[4-phenyl-5-(3-propoxybenzoyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
SMILESCCCOc1cccc(C(=O)c2sc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)nc2-c2ccccc2)c1
InChIInChI=1S/C30H26N2O5S/c1-2-15-35-22-10-6-9-20(16-22)26(33)27-25(19-7-4-3-5-8-19)31-29(38-27)32-28(34)30(13-14-30)21-11-12-23-24(17-21)37-18-36-23/h3-12,16-17H,2,13-15,18H2,1H3,(H,31,32,34)
InChIKeyRYWVPOBHNZCXGP-UHFFFAOYSA-N
MW526.61 g/mol
LogP6.23
Rot. Bonds9

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

1-(1,3-benzodioxol-5-yl)-N-[4-phenyl-5-(3-propoxybenzoyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 162645952) has the molecular formula C30H26N2O5S and a molecular weight of 526.61 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[4-phenyl-5-(3-propoxybenzoyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[4-phenyl-5-(3-propoxybenzoyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
PubChem CID162645952
Molecular FormulaC30H26N2O5S
Molecular Weight526.61 g/mol
Exact Mass526.16
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[4-phenyl-5-(3-propoxybenzoyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
SMILESCCCOc1cccc(C(=O)c2sc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)nc2-c2ccccc2)c1
InChIInChI=1S/C30H26N2O5S/c1-2-15-35-22-10-6-9-20(16-22)26(33)27-25(19-7-4-3-5-8-19)31-29(38-27)32-28(34)30(13-14-30)21-11-12-23-24(17-21)37-18-36-23/h3-12,16-17H,2,13-15,18H2,1H3,(H,31,32,34)
InChIKeyRYWVPOBHNZCXGP-UHFFFAOYSA-N
XLogP6.23
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.61
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[4-phenyl-5-(3-propoxybenzoyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[4-phenyl-5-(3-propoxybenzoyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (CID 162645952) is 1-(1,3-benzodioxol-5-yl)-N-[4-phenyl-5-(3-propoxybenzoyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[4-phenyl-5-(3-propoxybenzoyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[4-phenyl-5-(3-propoxybenzoyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is CCCOc1cccc(C(=O)c2sc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)nc2-c2ccccc2)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[4-phenyl-5-(3-propoxybenzoyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?
The InChIKey is RYWVPOBHNZCXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O5S/c1-2-15-35-22-10-6-9-20(16-22)26(33)27-25(19-7-4-3-5-8-19)31-29(38-27)32-28(34)30(13-14-30)21-11-12-23-24(17-21)37-18-36-23/h3-12,16-17H,2,13-15,18H2,1H3,(H,31,32,34).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[4-phenyl-5-(3-propoxybenzoyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?
1-(1,3-benzodioxol-5-yl)-N-[4-phenyl-5-(3-propoxybenzoyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 526.61 g/mol, XLogP of 6.23, 9 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-[4-phenyl-5-(3-propoxybenzoyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 162645952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).