N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)-4-(2-phenyl-1-thiophen-2-ylethyl)morpholine-2-carboxamide

C30H36N2O4S — CID 91376728

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)-4-(2-phenyl-1-thiophen-2-ylethyl)morpholine-2-carboxamide
SMILESCC(C)CN(Cc1ccc2c(c1)OCCO2)C(=O)C1CN(C(Cc2ccccc2)c2cccs2)CCO1
InChIInChI=1S/C30H36N2O4S/c1-22(2)19-32(20-24-10-11-26-27(18-24)36-15-14-35-26)30(33)28-21-31(12-13-34-28)25(29-9-6-16-37-29)17-23-7-4-3-5-8-23/h3-11,16,18,22,25,28H,12-15,17,19-21H2,1-2H3
InChIKeyUPFFSZPWODDZML-UHFFFAOYSA-N
MW520.70 g/mol
LogP5.19
Rot. Bonds9

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)-4-(2-phenyl-1-thiophen-2-ylethyl)morpholine-2-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)-4-(2-phenyl-1-thiophen-2-ylethyl)morpholine-2-carboxamide (PubChem CID 91376728) has the molecular formula C30H36N2O4S and a molecular weight of 520.70 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)-4-(2-phenyl-1-thiophen-2-ylethyl)morpholine-2-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)-4-(2-phenyl-1-thiophen-2-ylethyl)morpholine-2-carboxamide
PubChem CID91376728
Molecular FormulaC30H36N2O4S
Molecular Weight520.70 g/mol
Exact Mass520.24
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)-4-(2-phenyl-1-thiophen-2-ylethyl)morpholine-2-carboxamide
SMILESCC(C)CN(Cc1ccc2c(c1)OCCO2)C(=O)C1CN(C(Cc2ccccc2)c2cccs2)CCO1
InChIInChI=1S/C30H36N2O4S/c1-22(2)19-32(20-24-10-11-26-27(18-24)36-15-14-35-26)30(33)28-21-31(12-13-34-28)25(29-9-6-16-37-29)17-23-7-4-3-5-8-23/h3-11,16,18,22,25,28H,12-15,17,19-21H2,1-2H3
InChIKeyUPFFSZPWODDZML-UHFFFAOYSA-N
XLogP5.19
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.70
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-thiophen-2-ylethyl)morpholine-2-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)-4-(2-phenyl-1-thiophen-2-ylethyl)morpholine-2-carboxamide (CID 91376728) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)-4-(2-phenyl-1-thiophen-2-ylethyl)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-thiophen-2-ylethyl)morpholine-2-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)-4-(2-phenyl-1-thiophen-2-ylethyl)morpholine-2-carboxamide is CC(C)CN(Cc1ccc2c(c1)OCCO2)C(=O)C1CN(C(Cc2ccccc2)c2cccs2)CCO1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)-4-(2-phenyl-1-thiophen-2-ylethyl)morpholine-2-carboxamide?
The InChIKey is UPFFSZPWODDZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O4S/c1-22(2)19-32(20-24-10-11-26-27(18-24)36-15-14-35-26)30(33)28-21-31(12-13-34-28)25(29-9-6-16-37-29)17-23-7-4-3-5-8-23/h3-11,16,18,22,25,28H,12-15,17,19-21H2,1-2H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)-4-(2-phenyl-1-thiophen-2-ylethyl)morpholine-2-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)-4-(2-phenyl-1-thiophen-2-ylethyl)morpholine-2-carboxamide has a molecular weight of 520.70 g/mol, XLogP of 5.19, 9 rotatable bonds, 0 hydrogen bond donors, and 6 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-thiophen-2-ylethyl)morpholine-2-carboxamide is sourced from PubChem (CID 91376728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).