2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide

C23H24N4O3S — CID 70688174

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccccc1N1CCNCC1)c1csc(-c2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C23H24N4O3S/c28-22(25-17-4-1-2-5-19(17)27-10-8-24-9-11-27)18-15-31-23(26-18)16-6-7-20-21(14-16)30-13-3-12-29-20/h1-2,4-7,14-15,24H,3,8-13H2,(H,25,28)
InChIKeyKDNIZIUZWWCUAS-UHFFFAOYSA-N
MW436.54 g/mol
LogP3.63
Rot. Bonds4

About 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 70688174) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
PubChem CID70688174
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccccc1N1CCNCC1)c1csc(-c2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C23H24N4O3S/c28-22(25-17-4-1-2-5-19(17)27-10-8-24-9-11-27)18-15-31-23(26-18)16-6-7-20-21(14-16)30-13-3-12-29-20/h1-2,4-7,14-15,24H,3,8-13H2,(H,25,28)
InChIKeyKDNIZIUZWWCUAS-UHFFFAOYSA-N
XLogP3.63
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide (CID 70688174) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide is O=C(Nc1ccccc1N1CCNCC1)c1csc(-c2ccc3c(c2)OCCCO3)n1.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is KDNIZIUZWWCUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S/c28-22(25-17-4-1-2-5-19(17)27-10-8-24-9-11-27)18-15-31-23(26-18)16-6-7-20-21(14-16)30-13-3-12-29-20/h1-2,4-7,14-15,24H,3,8-13H2,(H,25,28).
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 436.54 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 70688174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).