1-N,3-N-bis[2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide

C32H42N4O2S2 — CID 44634405

IUPAC1-N,3-N-bis[2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide
SMILESCC(C)(C)c1ccc(SCCN)c(NC(=O)c2cccc(C(=O)Nc3cc(C(C)(C)C)ccc3SCCN)c2)c1
InChIInChI=1S/C32H42N4O2S2/c1-31(2,3)23-10-12-27(39-16-14-33)25(19-23)35-29(37)21-8-7-9-22(18-21)30(38)36-26-20-24(32(4,5)6)11-13-28(26)40-17-15-34/h7-13,18-20H,14-17,33-34H2,1-6H3,(H,35,37)(H,36,38)
InChIKeyICROSQWNODPCSF-UHFFFAOYSA-N
MW578.85 g/mol
LogP6.89
Rot. Bonds10

About 1-N,3-N-bis[2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide

1-N,3-N-bis[2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide (PubChem CID 44634405) has the molecular formula C32H42N4O2S2 and a molecular weight of 578.85 g/mol. Its IUPAC name is 1-N,3-N-bis[2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis[2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide
PubChem CID44634405
Molecular FormulaC32H42N4O2S2
Molecular Weight578.85 g/mol
Exact Mass578.27
IUPAC Name1-N,3-N-bis[2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide
SMILESCC(C)(C)c1ccc(SCCN)c(NC(=O)c2cccc(C(=O)Nc3cc(C(C)(C)C)ccc3SCCN)c2)c1
InChIInChI=1S/C32H42N4O2S2/c1-31(2,3)23-10-12-27(39-16-14-33)25(19-23)35-29(37)21-8-7-9-22(18-21)30(38)36-26-20-24(32(4,5)6)11-13-28(26)40-17-15-34/h7-13,18-20H,14-17,33-34H2,1-6H3,(H,35,37)(H,36,38)
InChIKeyICROSQWNODPCSF-UHFFFAOYSA-N
XLogP6.89
TPSA110.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.85
LogP ≤ 56.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3-methylbenzyl)-N-(4-methylbenzyl)-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 4156784
N-Cyclopropyl-4-[(3-methylphenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 4156786
N-benzyl-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4168927
N-cyclohexyl-10-(3-methylbenzyl)-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 4289712
3-Acetamido-N-{3-[ethyl(3-methylphenyl)amino]propyl}-4-[(4-methylphenyl)sulfanyl]benzamide
CID 4304358
3-Acetamido-N-[(4-methylphenyl)methyl]-4-[(4-methylphenyl)sulfanyl]benzamide
CID 4306612
3-(acetylamino)-N-{3-[ethyl(phenyl)amino]propyl}-4-[(4-fluorophenyl)thio]benzamide
CID 4548541
3-acetamido-N-[(4-fluorophenyl)methyl]-4-(4-fluorophenyl)sulfanylbenzamide
CID 5143379
4-Methyl-N-[(3-methylphenyl)methyl]-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 16011266
N-hydroxy-4-methylsulfanyl-3-[(4-phenylbenzoyl)amino]benzamide
CID 164612896
4-ethyl-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 68011436
10-(3-methylbenzyl)-11-oxo-N-propyl-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 4289992

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis[2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide (CID 44634405) is 1-N,3-N-bis[2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis[2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis[2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide is CC(C)(C)c1ccc(SCCN)c(NC(=O)c2cccc(C(=O)Nc3cc(C(C)(C)C)ccc3SCCN)c2)c1.
What is the InChIKey of 1-N,3-N-bis[2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide?
The InChIKey is ICROSQWNODPCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O2S2/c1-31(2,3)23-10-12-27(39-16-14-33)25(19-23)35-29(37)21-8-7-9-22(18-21)30(38)36-26-20-24(32(4,5)6)11-13-28(26)40-17-15-34/h7-13,18-20H,14-17,33-34H2,1-6H3,(H,35,37)(H,36,38).
What are the key properties of 1-N,3-N-bis[2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide?
1-N,3-N-bis[2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide has a molecular weight of 578.85 g/mol, XLogP of 6.89, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis[2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 44634405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).