[2-amino-5-(4-fluorophenyl)-1,3-thiazol-4-yl] N-cyclopropyl-N-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)ethyl]carbamate

C24H23FN4O5S — CID 89387840

IUPAC[2-amino-5-(4-fluorophenyl)-1,3-thiazol-4-yl] N-cyclopropyl-N-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)ethyl]carbamate
SMILESNc1nc(OC(=O)N(CCNC(=O)c2cccc3c2OCCO3)C2CC2)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C24H23FN4O5S/c25-15-6-4-14(5-7-15)20-22(28-23(26)35-20)34-24(31)29(16-8-9-16)11-10-27-21(30)17-2-1-3-18-19(17)33-13-12-32-18/h1-7,16H,8-13H2,(H2,26,28)(H,27,30)
InChIKeyKSKSDWBGOPEKMA-UHFFFAOYSA-N
MW498.54 g/mol
LogP3.70
Rot. Bonds7

About [2-amino-5-(4-fluorophenyl)-1,3-thiazol-4-yl] N-cyclopropyl-N-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)ethyl]carbamate

[2-amino-5-(4-fluorophenyl)-1,3-thiazol-4-yl] N-cyclopropyl-N-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)ethyl]carbamate (PubChem CID 89387840) has the molecular formula C24H23FN4O5S and a molecular weight of 498.54 g/mol. Its IUPAC name is [2-amino-5-(4-fluorophenyl)-1,3-thiazol-4-yl] N-cyclopropyl-N-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)ethyl]carbamate.

Molecular Properties

Compound Name[2-amino-5-(4-fluorophenyl)-1,3-thiazol-4-yl] N-cyclopropyl-N-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)ethyl]carbamate
PubChem CID89387840
Molecular FormulaC24H23FN4O5S
Molecular Weight498.54 g/mol
Exact Mass498.14
IUPAC Name[2-amino-5-(4-fluorophenyl)-1,3-thiazol-4-yl] N-cyclopropyl-N-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)ethyl]carbamate
SMILESNc1nc(OC(=O)N(CCNC(=O)c2cccc3c2OCCO3)C2CC2)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C24H23FN4O5S/c25-15-6-4-14(5-7-15)20-22(28-23(26)35-20)34-24(31)29(16-8-9-16)11-10-27-21(30)17-2-1-3-18-19(17)33-13-12-32-18/h1-7,16H,8-13H2,(H2,26,28)(H,27,30)
InChIKeyKSKSDWBGOPEKMA-UHFFFAOYSA-N
XLogP3.70
TPSA116.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-amino-5-(4-fluorophenyl)-1,3-thiazol-4-yl] N-cyclopropyl-N-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)ethyl]carbamate?
The IUPAC name of [2-amino-5-(4-fluorophenyl)-1,3-thiazol-4-yl] N-cyclopropyl-N-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)ethyl]carbamate (CID 89387840) is [2-amino-5-(4-fluorophenyl)-1,3-thiazol-4-yl] N-cyclopropyl-N-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)ethyl]carbamate.
What is the SMILES notation for [2-amino-5-(4-fluorophenyl)-1,3-thiazol-4-yl] N-cyclopropyl-N-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)ethyl]carbamate?
The canonical SMILES for [2-amino-5-(4-fluorophenyl)-1,3-thiazol-4-yl] N-cyclopropyl-N-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)ethyl]carbamate is Nc1nc(OC(=O)N(CCNC(=O)c2cccc3c2OCCO3)C2CC2)c(-c2ccc(F)cc2)s1.
What is the InChIKey of [2-amino-5-(4-fluorophenyl)-1,3-thiazol-4-yl] N-cyclopropyl-N-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)ethyl]carbamate?
The InChIKey is KSKSDWBGOPEKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O5S/c25-15-6-4-14(5-7-15)20-22(28-23(26)35-20)34-24(31)29(16-8-9-16)11-10-27-21(30)17-2-1-3-18-19(17)33-13-12-32-18/h1-7,16H,8-13H2,(H2,26,28)(H,27,30).
What are the key properties of [2-amino-5-(4-fluorophenyl)-1,3-thiazol-4-yl] N-cyclopropyl-N-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)ethyl]carbamate?
[2-amino-5-(4-fluorophenyl)-1,3-thiazol-4-yl] N-cyclopropyl-N-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)ethyl]carbamate has a molecular weight of 498.54 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-(4-fluorophenyl)-1,3-thiazol-4-yl] N-cyclopropyl-N-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)ethyl]carbamate is sourced from PubChem (CID 89387840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).