N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]morpholine-2-carboxamide

C28H33N3O4S — CID 57432179

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]morpholine-2-carboxamide
SMILESCC(C)CN(Cc1ccc2c(c1)OCCO2)C(=O)C1CN(Cc2cnc(-c3ccccc3)s2)CCO1
InChIInChI=1S/C28H33N3O4S/c1-20(2)16-31(17-21-8-9-24-25(14-21)35-13-12-34-24)28(32)26-19-30(10-11-33-26)18-23-15-29-27(36-23)22-6-4-3-5-7-22/h3-9,14-15,20,26H,10-13,16-19H2,1-2H3
InChIKeyZKMKOXPFNVRMQF-UHFFFAOYSA-N
MW507.66 g/mol
LogP4.47
Rot. Bonds8

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]morpholine-2-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]morpholine-2-carboxamide (PubChem CID 57432179) has the molecular formula C28H33N3O4S and a molecular weight of 507.66 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]morpholine-2-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]morpholine-2-carboxamide
PubChem CID57432179
Molecular FormulaC28H33N3O4S
Molecular Weight507.66 g/mol
Exact Mass507.22
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]morpholine-2-carboxamide
SMILESCC(C)CN(Cc1ccc2c(c1)OCCO2)C(=O)C1CN(Cc2cnc(-c3ccccc3)s2)CCO1
InChIInChI=1S/C28H33N3O4S/c1-20(2)16-31(17-21-8-9-24-25(14-21)35-13-12-34-24)28(32)26-19-30(10-11-33-26)18-23-15-29-27(36-23)22-6-4-3-5-7-22/h3-9,14-15,20,26H,10-13,16-19H2,1-2H3
InChIKeyZKMKOXPFNVRMQF-UHFFFAOYSA-N
XLogP4.47
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.66
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]morpholine-2-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]morpholine-2-carboxamide (CID 57432179) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]morpholine-2-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]morpholine-2-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]morpholine-2-carboxamide is CC(C)CN(Cc1ccc2c(c1)OCCO2)C(=O)C1CN(Cc2cnc(-c3ccccc3)s2)CCO1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]morpholine-2-carboxamide?
The InChIKey is ZKMKOXPFNVRMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4S/c1-20(2)16-31(17-21-8-9-24-25(14-21)35-13-12-34-24)28(32)26-19-30(10-11-33-26)18-23-15-29-27(36-23)22-6-4-3-5-7-22/h3-9,14-15,20,26H,10-13,16-19H2,1-2H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]morpholine-2-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]morpholine-2-carboxamide has a molecular weight of 507.66 g/mol, XLogP of 4.47, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]morpholine-2-carboxamide is sourced from PubChem (CID 57432179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).