2-amino-N-cyclopropyl-N-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)ethyl]-5-phenyl-1,3-thiazole-4-carboxamide

C24H24N4O4S — CID 87404497

IUPAC2-amino-N-cyclopropyl-N-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)ethyl]-5-phenyl-1,3-thiazole-4-carboxamide
SMILESNc1nc(C(=O)N(CCNC(=O)c2cccc3c2OCCO3)C2CC2)c(-c2ccccc2)s1
InChIInChI=1S/C24H24N4O4S/c25-24-27-19(21(33-24)15-5-2-1-3-6-15)23(30)28(16-9-10-16)12-11-26-22(29)17-7-4-8-18-20(17)32-14-13-31-18/h1-8,16H,9-14H2,(H2,25,27)(H,26,29)
InChIKeyCSEWYJMWIQZIJJ-UHFFFAOYSA-N
MW464.55 g/mol
LogP3.20
Rot. Bonds7

About 2-amino-N-cyclopropyl-N-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)ethyl]-5-phenyl-1,3-thiazole-4-carboxamide

2-amino-N-cyclopropyl-N-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)ethyl]-5-phenyl-1,3-thiazole-4-carboxamide (PubChem CID 87404497) has the molecular formula C24H24N4O4S and a molecular weight of 464.55 g/mol. Its IUPAC name is 2-amino-N-cyclopropyl-N-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)ethyl]-5-phenyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-amino-N-cyclopropyl-N-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)ethyl]-5-phenyl-1,3-thiazole-4-carboxamide
PubChem CID87404497
Molecular FormulaC24H24N4O4S
Molecular Weight464.55 g/mol
Exact Mass464.15
IUPAC Name2-amino-N-cyclopropyl-N-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)ethyl]-5-phenyl-1,3-thiazole-4-carboxamide
SMILESNc1nc(C(=O)N(CCNC(=O)c2cccc3c2OCCO3)C2CC2)c(-c2ccccc2)s1
InChIInChI=1S/C24H24N4O4S/c25-24-27-19(21(33-24)15-5-2-1-3-6-15)23(30)28(16-9-10-16)12-11-26-22(29)17-7-4-8-18-20(17)32-14-13-31-18/h1-8,16H,9-14H2,(H2,25,27)(H,26,29)
InChIKeyCSEWYJMWIQZIJJ-UHFFFAOYSA-N
XLogP3.20
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-cyclopropyl-N-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)ethyl]-5-phenyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-amino-N-cyclopropyl-N-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)ethyl]-5-phenyl-1,3-thiazole-4-carboxamide (CID 87404497) is 2-amino-N-cyclopropyl-N-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)ethyl]-5-phenyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-amino-N-cyclopropyl-N-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)ethyl]-5-phenyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-amino-N-cyclopropyl-N-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)ethyl]-5-phenyl-1,3-thiazole-4-carboxamide is Nc1nc(C(=O)N(CCNC(=O)c2cccc3c2OCCO3)C2CC2)c(-c2ccccc2)s1.
What is the InChIKey of 2-amino-N-cyclopropyl-N-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)ethyl]-5-phenyl-1,3-thiazole-4-carboxamide?
The InChIKey is CSEWYJMWIQZIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4S/c25-24-27-19(21(33-24)15-5-2-1-3-6-15)23(30)28(16-9-10-16)12-11-26-22(29)17-7-4-8-18-20(17)32-14-13-31-18/h1-8,16H,9-14H2,(H2,25,27)(H,26,29).
What are the key properties of 2-amino-N-cyclopropyl-N-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)ethyl]-5-phenyl-1,3-thiazole-4-carboxamide?
2-amino-N-cyclopropyl-N-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)ethyl]-5-phenyl-1,3-thiazole-4-carboxamide has a molecular weight of 464.55 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-cyclopropyl-N-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)ethyl]-5-phenyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 87404497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).