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

C28H32N2O4S — CID 3201537

IUPACN-[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCCC(C)(C)NC(=O)C(c1ccc(C)cc1)N(Cc1cccs1)C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C28H32N2O4S/c1-5-28(3,4)29-26(31)25(20-10-8-19(2)9-11-20)30(18-22-7-6-16-35-22)27(32)21-12-13-23-24(17-21)34-15-14-33-23/h6-13,16-17,25H,5,14-15,18H2,1-4H3,(H,29,31)
InChIKeyGIQLGOPORLZYBL-UHFFFAOYSA-N
MW492.64 g/mol
LogP5.52
Rot. Bonds8

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

N-[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 3201537) has the molecular formula C28H32N2O4S and a molecular weight of 492.64 g/mol. Its IUPAC name is N-[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID3201537
Molecular FormulaC28H32N2O4S
Molecular Weight492.64 g/mol
Exact Mass492.21
IUPAC NameN-[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCCC(C)(C)NC(=O)C(c1ccc(C)cc1)N(Cc1cccs1)C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C28H32N2O4S/c1-5-28(3,4)29-26(31)25(20-10-8-19(2)9-11-20)30(18-22-7-6-16-35-22)27(32)21-12-13-23-24(17-21)34-15-14-33-23/h6-13,16-17,25H,5,14-15,18H2,1-4H3,(H,29,31)
InChIKeyGIQLGOPORLZYBL-UHFFFAOYSA-N
XLogP5.52
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.64
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3,4-diethoxyphenyl)ethyl]-2-thiophenecarboxamide
CID 5013707
N-(2-aminoethyl)-N-[[3-methoxy-4-(phenylmethoxy)phenyl]methyl]thiophene-2-carboxamide
CID 11675630
N-butan-2-yl-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 11957264
N-{[3-(5-{[(3S)-3-methyl-1-piperazinyl]methyl}-2-thienyl)phenyl]methyl}-1,3-benzodioxole-5-carboxamide
CID 44573305
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-methylthiophene-2-carboxamide
CID 71499201
N-(2-((3,4-Dimethoxyphenethyl)amino)-2-oxoethyl)-5-methylthiophene-2-carboxamide
CID 2537535
N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2971361
2,3-Dihydro-benzo[1,4]dioxine-6-carboxylic acid (benzylcarbamoyl-p-tolyl-methyl)-thiophen-2-ylmethyl-amide
CID 3201534
2,3-Dihydro-benzo[1,4]dioxine-6-carboxylic acid [(4-methoxy-benzylcarbamoyl)-p-tolyl-methyl]-thiophen-2-ylmethyl-amide
CID 3201538
N-[2-[2,3-dihydro-1,4-benzodioxin-6-yl-[1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 3215732
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-ethoxybenzamide
CID 4876247
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-methoxy-4-propoxybenzamide
CID 4876343

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 3201537) is N-[2-(2-methylbutan-2-ylamino)-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-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CCC(C)(C)NC(=O)C(c1ccc(C)cc1)N(Cc1cccs1)C(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is GIQLGOPORLZYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O4S/c1-5-28(3,4)29-26(31)25(20-10-8-19(2)9-11-20)30(18-22-7-6-16-35-22)27(32)21-12-13-23-24(17-21)34-15-14-33-23/h6-13,16-17,25H,5,14-15,18H2,1-4H3,(H,29,31).
What are the key properties of N-[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 492.64 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 3201537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).