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

C25H29N5O3S — CID 3178852

IUPAC4-amino-5-N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2)cc1
InChIInChI=1S/C25H29N5O3S/c1-14-9-11-16(12-10-14)20(23(32)28-25(3,4)5)30(17-8-6-7-15(2)13-17)24(33)21-18(26)19(22(27)31)29-34-21/h6-13,20H,26H2,1-5H3,(H2,27,31)(H,28,32)
InChIKeyAAYOCJIEZXXOLS-UHFFFAOYSA-N
MW479.61 g/mol
LogP3.74
Rot. Bonds6

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

4-amino-5-N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3178852) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is 4-amino-5-N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
PubChem CID3178852
Molecular FormulaC25H29N5O3S
Molecular Weight479.61 g/mol
Exact Mass479.20
IUPAC Name4-amino-5-N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2)cc1
InChIInChI=1S/C25H29N5O3S/c1-14-9-11-16(12-10-14)20(23(32)28-25(3,4)5)30(17-8-6-7-15(2)13-17)24(33)21-18(26)19(22(27)31)29-34-21/h6-13,20H,26H2,1-5H3,(H2,27,31)(H,28,32)
InChIKeyAAYOCJIEZXXOLS-UHFFFAOYSA-N
XLogP3.74
TPSA131.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-5-N-[2-(tert-butylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185755
4-amino-5-N-[(1S)-2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(2-methoxy-5-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 25310386
4-amino-5-N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(3-hydroxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3178944
4-amino-5-N-[(1S)-2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 25310315
4-amino-5-N-[(1R)-2-(tert-butylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(3,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40601488
ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3-methylanilino)-2-(4-fluorophenyl)acetyl]amino]acetate
CID 3177430
4-amino-5-N-[(1R)-2-(tert-butylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(3,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 98094933
4-amino-5-N-[(1R)-2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 25308581
4-amino-5-N-[(1S)-1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 25447159
4-amino-5-N-[(1R)-1-(4-hydroxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40616682
4-amino-5-N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3177384
ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3-methylanilino)-2-(3,4-dimethoxyphenyl)acetyl]amino]acetate
CID 3185360

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide (CID 3178852) is 4-amino-5-N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide is Cc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2)cc1.
What is the InChIKey of 4-amino-5-N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is AAYOCJIEZXXOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3S/c1-14-9-11-16(12-10-14)20(23(32)28-25(3,4)5)30(17-8-6-7-15(2)13-17)24(33)21-18(26)19(22(27)31)29-34-21/h6-13,20H,26H2,1-5H3,(H2,27,31)(H,28,32).
What are the key properties of 4-amino-5-N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 479.61 g/mol, XLogP of 3.74, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3178852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).