N-[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C30H28N2O4S — CID 3201534

IUPACN-[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1ccc(C(C(=O)NCc2ccccc2)N(Cc2cccs2)C(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C30H28N2O4S/c1-21-9-11-23(12-10-21)28(29(33)31-19-22-6-3-2-4-7-22)32(20-25-8-5-17-37-25)30(34)24-13-14-26-27(18-24)36-16-15-35-26/h2-14,17-18,28H,15-16,19-20H2,1H3,(H,31,33)
InChIKeyJNOFINJVJKWEQR-UHFFFAOYSA-N
MW512.63 g/mol
LogP5.53
Rot. Bonds8

About N-[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 3201534) has the molecular formula C30H28N2O4S and a molecular weight of 512.63 g/mol. Its IUPAC name is N-[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID3201534
Molecular FormulaC30H28N2O4S
Molecular Weight512.63 g/mol
Exact Mass512.18
IUPAC NameN-[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1ccc(C(C(=O)NCc2ccccc2)N(Cc2cccs2)C(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C30H28N2O4S/c1-21-9-11-23(12-10-21)28(29(33)31-19-22-6-3-2-4-7-22)32(20-25-8-5-17-37-25)30(34)24-13-14-26-27(18-24)36-16-15-35-26/h2-14,17-18,28H,15-16,19-20H2,1H3,(H,31,33)
InChIKeyJNOFINJVJKWEQR-UHFFFAOYSA-N
XLogP5.53
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.63
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 3201534) is N-[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is Cc1ccc(C(C(=O)NCc2ccccc2)N(Cc2cccs2)C(=O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of N-[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is JNOFINJVJKWEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O4S/c1-21-9-11-23(12-10-21)28(29(33)31-19-22-6-3-2-4-7-22)32(20-25-8-5-17-37-25)30(34)24-13-14-26-27(18-24)36-16-15-35-26/h2-14,17-18,28H,15-16,19-20H2,1H3,(H,31,33).
What are the key properties of N-[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 512.63 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 3201534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).