4-amino-5-N-[2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide

C30H31N5O5S — CID 3185348

IUPAC4-amino-5-N-[2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCCc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NCc1ccccc1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C30H31N5O5S/c1-4-19-12-8-9-13-21(19)35(30(38)27-24(31)25(28(32)36)34-41-27)26(20-14-15-22(39-2)23(16-20)40-3)29(37)33-17-18-10-6-5-7-11-18/h5-16,26H,4,17,31H2,1-3H3,(H2,32,36)(H,33,37)
InChIKeyIZEPZUWTOAVMPI-UHFFFAOYSA-N
MW573.68 g/mol
LogP4.11
Rot. Bonds11

About 4-amino-5-N-[2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3185348) has the molecular formula C30H31N5O5S and a molecular weight of 573.68 g/mol. Its IUPAC name is 4-amino-5-N-[2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide
PubChem CID3185348
Molecular FormulaC30H31N5O5S
Molecular Weight573.68 g/mol
Exact Mass573.20
IUPAC Name4-amino-5-N-[2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCCc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NCc1ccccc1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C30H31N5O5S/c1-4-19-12-8-9-13-21(19)35(30(38)27-24(31)25(28(32)36)34-41-27)26(20-14-15-22(39-2)23(16-20)40-3)29(37)33-17-18-10-6-5-7-11-18/h5-16,26H,4,17,31H2,1-3H3,(H2,32,36)(H,33,37)
InChIKeyIZEPZUWTOAVMPI-UHFFFAOYSA-N
XLogP4.11
TPSA149.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.68
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-amino-5-N-[(1S)-2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-chlorophenyl)-1,2-thiazole-3,5-dicarboxamide
CID 98094575
4-amino-5-N-[2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(3,4-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3177370
4-amino-5-N-[(1R)-2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(3,4-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 93473283
4-amino-5-N-[2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(2-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3177708
4-amino-5-N-[2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(2-methoxy-5-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3177362
4-amino-5-N-[2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-5-N-(2-methoxy-5-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185339
4-amino-5-N-[2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185331
4-amino-5-N-[(1S)-2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 98089777
4-amino-5-N-[2-(benzylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185575
4-amino-5-N-[(1S)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(2-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 25308214
4-amino-5-N-[(1R)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(2-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide
CID 98090011
4-amino-5-N-[2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(2-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3177577

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-[2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide (CID 3185348) is 4-amino-5-N-[2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide is CCc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NCc1ccccc1)c1ccc(OC)c(OC)c1.
What is the InChIKey of 4-amino-5-N-[2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is IZEPZUWTOAVMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O5S/c1-4-19-12-8-9-13-21(19)35(30(38)27-24(31)25(28(32)36)34-41-27)26(20-14-15-22(39-2)23(16-20)40-3)29(37)33-17-18-10-6-5-7-11-18/h5-16,26H,4,17,31H2,1-3H3,(H2,32,36)(H,33,37).
What are the key properties of 4-amino-5-N-[2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 573.68 g/mol, XLogP of 4.11, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-[2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3185348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).