4-amino-5-N-[2-(tert-butylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide

C27H33N5O5S — CID 3185771

IUPAC4-amino-5-N-[2-(tert-butylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
SMILESCCOc1ccc(C(C(=O)NC(C)(C)C)N(Cc2ccc(OC)cc2)C(=O)c2snc(C(N)=O)c2N)cc1
InChIInChI=1S/C27H33N5O5S/c1-6-37-19-13-9-17(10-14-19)22(25(34)30-27(2,3)4)32(15-16-7-11-18(36-5)12-8-16)26(35)23-20(28)21(24(29)33)31-38-23/h7-14,22H,6,15,28H2,1-5H3,(H2,29,33)(H,30,34)
InChIKeyKQRAFPXXMHCKGX-UHFFFAOYSA-N
MW539.66 g/mol
LogP3.53
Rot. Bonds10

About 4-amino-5-N-[2-(tert-butylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[2-(tert-butylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3185771) has the molecular formula C27H33N5O5S and a molecular weight of 539.66 g/mol. Its IUPAC name is 4-amino-5-N-[2-(tert-butylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[2-(tert-butylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
PubChem CID3185771
Molecular FormulaC27H33N5O5S
Molecular Weight539.66 g/mol
Exact Mass539.22
IUPAC Name4-amino-5-N-[2-(tert-butylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
SMILESCCOc1ccc(C(C(=O)NC(C)(C)C)N(Cc2ccc(OC)cc2)C(=O)c2snc(C(N)=O)c2N)cc1
InChIInChI=1S/C27H33N5O5S/c1-6-37-19-13-9-17(10-14-19)22(25(34)30-27(2,3)4)32(15-16-7-11-18(36-5)12-8-16)26(35)23-20(28)21(24(29)33)31-38-23/h7-14,22H,6,15,28H2,1-5H3,(H2,29,33)(H,30,34)
InChIKeyKQRAFPXXMHCKGX-UHFFFAOYSA-N
XLogP3.53
TPSA149.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.66
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-amino-5-N-benzyl-5-N-[(1S)-2-(tert-butylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40629391
4-amino-5-N-[1-(4-fluorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 3188857
4-amino-5-N-[(1S)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(furan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
CID 40581204
4-amino-5-N-[(1S)-2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40629305
4-amino-5-N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 3178839
4-amino-5-N-[1-(4-ethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
CID 3189081
4-amino-5-N-benzyl-5-N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3178885
4-amino-5-N-benzyl-5-N-[(1S)-2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40581132
4-amino-5-N-benzyl-5-N-[(1S)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40581161
4-amino-5-N-[(1R)-2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-5-N-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40582523
4-amino-5-N-[(1S)-1-(4-ethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
CID 40616789
4-amino-5-N-[2-(tert-butylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185755

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[2-(tert-butylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-[2-(tert-butylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide (CID 3185771) is 4-amino-5-N-[2-(tert-butylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[2-(tert-butylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[2-(tert-butylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide is CCOc1ccc(C(C(=O)NC(C)(C)C)N(Cc2ccc(OC)cc2)C(=O)c2snc(C(N)=O)c2N)cc1.
What is the InChIKey of 4-amino-5-N-[2-(tert-butylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is KQRAFPXXMHCKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O5S/c1-6-37-19-13-9-17(10-14-19)22(25(34)30-27(2,3)4)32(15-16-7-11-18(36-5)12-8-16)26(35)23-20(28)21(24(29)33)31-38-23/h7-14,22H,6,15,28H2,1-5H3,(H2,29,33)(H,30,34).
What are the key properties of 4-amino-5-N-[2-(tert-butylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[2-(tert-butylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 539.66 g/mol, XLogP of 3.53, 10 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-(tert-butylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3185771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).