2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-thiophen-3-ylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride

C29H39Cl2N5O2S — CID 140561404

IUPAC2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-thiophen-3-ylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride
SMILESCc1ccc(-c2ccsc2)cc1N(CC(=O)NCCNC(C)C)CC(=O)N(C)N1Cc2ccccc2C1.Cl.Cl
InChIInChI=1S/C29H37N5O2S.2ClH/c1-21(2)30-12-13-31-28(35)18-33(27-15-23(10-9-22(27)3)26-11-14-37-20-26)19-29(36)32(4)34-16-24-7-5-6-8-25(24)17-34;;/h5-11,14-15,20-21,30H,12-13,16-19H2,1-4H3,(H,31,35);2*1H
InChIKeyCAYSWMSUXINTPV-UHFFFAOYSA-N
MW592.64 g/mol
LogP4.88
Rot. Bonds11

About 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-thiophen-3-ylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride

2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-thiophen-3-ylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride (PubChem CID 140561404) has the molecular formula C29H39Cl2N5O2S and a molecular weight of 592.64 g/mol. Its IUPAC name is 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-thiophen-3-ylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride.

Molecular Properties

Compound Name2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-thiophen-3-ylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride
PubChem CID140561404
Molecular FormulaC29H39Cl2N5O2S
Molecular Weight592.64 g/mol
Exact Mass591.22
IUPAC Name2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-thiophen-3-ylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride
SMILESCc1ccc(-c2ccsc2)cc1N(CC(=O)NCCNC(C)C)CC(=O)N(C)N1Cc2ccccc2C1.Cl.Cl
InChIInChI=1S/C29H37N5O2S.2ClH/c1-21(2)30-12-13-31-28(35)18-33(27-15-23(10-9-22(27)3)26-11-14-37-20-26)19-29(36)32(4)34-16-24-7-5-6-8-25(24)17-34;;/h5-11,14-15,20-21,30H,12-13,16-19H2,1-4H3,(H,31,35);2*1H
InChIKeyCAYSWMSUXINTPV-UHFFFAOYSA-N
XLogP4.88
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.64
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-thiophen-3-ylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride?
The IUPAC name of 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-thiophen-3-ylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride (CID 140561404) is 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-thiophen-3-ylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride.
What is the SMILES notation for 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-thiophen-3-ylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride?
The canonical SMILES for 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-thiophen-3-ylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride is Cc1ccc(-c2ccsc2)cc1N(CC(=O)NCCNC(C)C)CC(=O)N(C)N1Cc2ccccc2C1.Cl.Cl.
What is the InChIKey of 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-thiophen-3-ylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride?
The InChIKey is CAYSWMSUXINTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O2S.2ClH/c1-21(2)30-12-13-31-28(35)18-33(27-15-23(10-9-22(27)3)26-11-14-37-20-26)19-29(36)32(4)34-16-24-7-5-6-8-25(24)17-34;;/h5-11,14-15,20-21,30H,12-13,16-19H2,1-4H3,(H,31,35);2*1H.
What are the key properties of 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-thiophen-3-ylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride?
2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-thiophen-3-ylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride has a molecular weight of 592.64 g/mol, XLogP of 4.88, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-thiophen-3-ylanilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride is sourced from PubChem (CID 140561404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).