N-(1,3-benzodioxol-5-ylmethyl)-N'-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanediamide

C24H19N3O6S — CID 1308005

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N'-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanediamide
SMILESO=C(CCC(=O)Nc1nc(-c2cc3ccccc3oc2=O)cs1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H19N3O6S/c28-21(25-11-14-5-6-19-20(9-14)32-13-31-19)7-8-22(29)27-24-26-17(12-34-24)16-10-15-3-1-2-4-18(15)33-23(16)30/h1-6,9-10,12H,7-8,11,13H2,(H,25,28)(H,26,27,29)
InChIKeyKDJBJXBIPFHCIK-UHFFFAOYSA-N
MW477.50 g/mol
LogP3.68
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-N'-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanediamide

N-(1,3-benzodioxol-5-ylmethyl)-N'-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanediamide (PubChem CID 1308005) has the molecular formula C24H19N3O6S and a molecular weight of 477.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N'-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanediamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N'-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanediamide
PubChem CID1308005
Molecular FormulaC24H19N3O6S
Molecular Weight477.50 g/mol
Exact Mass477.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N'-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanediamide
SMILESO=C(CCC(=O)Nc1nc(-c2cc3ccccc3oc2=O)cs1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H19N3O6S/c28-21(25-11-14-5-6-19-20(9-14)32-13-31-19)7-8-22(29)27-24-26-17(12-34-24)16-10-15-3-1-2-4-18(15)33-23(16)30/h1-6,9-10,12H,7-8,11,13H2,(H,25,28)(H,26,27,29)
InChIKeyKDJBJXBIPFHCIK-UHFFFAOYSA-N
XLogP3.68
TPSA119.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.50
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanediamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanediamide (CID 1308005) is N-(1,3-benzodioxol-5-ylmethyl)-N'-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanediamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N'-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanediamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N'-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanediamide is O=C(CCC(=O)Nc1nc(-c2cc3ccccc3oc2=O)cs1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N'-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanediamide?
The InChIKey is KDJBJXBIPFHCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O6S/c28-21(25-11-14-5-6-19-20(9-14)32-13-31-19)7-8-22(29)27-24-26-17(12-34-24)16-10-15-3-1-2-4-18(15)33-23(16)30/h1-6,9-10,12H,7-8,11,13H2,(H,25,28)(H,26,27,29).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N'-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanediamide?
N-(1,3-benzodioxol-5-ylmethyl)-N'-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanediamide has a molecular weight of 477.50 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N'-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanediamide is sourced from PubChem (CID 1308005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).