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

C26H26FN3O5S — CID 71223692

IUPAC[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl] N-(cyclopropylmethyl)-N-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)ethyl]carbamate
SMILESCc1nc(OC(=O)N(CCNC(=O)c2cccc3c2OCCO3)CC2CC2)c(-c2ccccc2F)s1
InChIInChI=1S/C26H26FN3O5S/c1-16-29-25(23(36-16)18-5-2-3-7-20(18)27)35-26(32)30(15-17-9-10-17)12-11-28-24(31)19-6-4-8-21-22(19)34-14-13-33-21/h2-8,17H,9-15H2,1H3,(H,28,31)
InChIKeyLEUYRYBFMLEWGC-UHFFFAOYSA-N
MW511.58 g/mol
LogP4.67
Rot. Bonds8

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

[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl] N-(cyclopropylmethyl)-N-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)ethyl]carbamate (PubChem CID 71223692) has the molecular formula C26H26FN3O5S and a molecular weight of 511.58 g/mol. Its IUPAC name is [5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl] N-(cyclopropylmethyl)-N-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)ethyl]carbamate.

Molecular Properties

Compound Name[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl] N-(cyclopropylmethyl)-N-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)ethyl]carbamate
PubChem CID71223692
Molecular FormulaC26H26FN3O5S
Molecular Weight511.58 g/mol
Exact Mass511.16
IUPAC Name[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl] N-(cyclopropylmethyl)-N-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)ethyl]carbamate
SMILESCc1nc(OC(=O)N(CCNC(=O)c2cccc3c2OCCO3)CC2CC2)c(-c2ccccc2F)s1
InChIInChI=1S/C26H26FN3O5S/c1-16-29-25(23(36-16)18-5-2-3-7-20(18)27)35-26(32)30(15-17-9-10-17)12-11-28-24(31)19-6-4-8-21-22(19)34-14-13-33-21/h2-8,17H,9-15H2,1H3,(H,28,31)
InChIKeyLEUYRYBFMLEWGC-UHFFFAOYSA-N
XLogP4.67
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl] N-(cyclopropylmethyl)-N-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)ethyl]carbamate?
The IUPAC name of [5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl] N-(cyclopropylmethyl)-N-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)ethyl]carbamate (CID 71223692) is [5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl] N-(cyclopropylmethyl)-N-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)ethyl]carbamate.
What is the SMILES notation for [5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl] N-(cyclopropylmethyl)-N-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)ethyl]carbamate?
The canonical SMILES for [5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl] N-(cyclopropylmethyl)-N-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)ethyl]carbamate is Cc1nc(OC(=O)N(CCNC(=O)c2cccc3c2OCCO3)CC2CC2)c(-c2ccccc2F)s1.
What is the InChIKey of [5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl] N-(cyclopropylmethyl)-N-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)ethyl]carbamate?
The InChIKey is LEUYRYBFMLEWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O5S/c1-16-29-25(23(36-16)18-5-2-3-7-20(18)27)35-26(32)30(15-17-9-10-17)12-11-28-24(31)19-6-4-8-21-22(19)34-14-13-33-21/h2-8,17H,9-15H2,1H3,(H,28,31).
What are the key properties of [5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl] N-(cyclopropylmethyl)-N-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)ethyl]carbamate?
[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl] N-(cyclopropylmethyl)-N-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)ethyl]carbamate has a molecular weight of 511.58 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl] N-(cyclopropylmethyl)-N-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)ethyl]carbamate is sourced from PubChem (CID 71223692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).