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

C25H29N5O4S — CID 40616682

IUPAC4-amino-5-N-[(1R)-1-(4-hydroxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCCC(C)(C)NC(=O)[C@@H](c1ccc(O)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)cc1
InChIInChI=1S/C25H29N5O4S/c1-5-25(3,4)28-23(33)20(15-8-12-17(31)13-9-15)30(16-10-6-14(2)7-11-16)24(34)21-18(26)19(22(27)32)29-35-21/h6-13,20,31H,5,26H2,1-4H3,(H2,27,32)(H,28,33)/t20-/m1/s1
InChIKeyLEECNKVBZXOGGB-HXUWFJFHSA-N
MW495.61 g/mol
LogP3.53
Rot. Bonds8

About 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

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 (PubChem CID 40616682) has the molecular formula C25H29N5O4S and a molecular weight of 495.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-amino-5-N-[(1R)-1-(4-hydroxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
PubChem CID40616682
Molecular FormulaC25H29N5O4S
Molecular Weight495.61 g/mol
Exact Mass495.19
IUPAC Name4-amino-5-N-[(1R)-1-(4-hydroxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCCC(C)(C)NC(=O)[C@@H](c1ccc(O)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)cc1
InChIInChI=1S/C25H29N5O4S/c1-5-25(3,4)28-23(33)20(15-8-12-17(31)13-9-15)30(16-10-6-14(2)7-11-16)24(34)21-18(26)19(22(27)32)29-35-21/h6-13,20,31H,5,26H2,1-4H3,(H2,27,32)(H,28,33)/t20-/m1/s1
InChIKeyLEECNKVBZXOGGB-HXUWFJFHSA-N
XLogP3.53
TPSA151.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
CID 3189040
4-amino-5-N-[1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3188810
4-amino-5-N-[(1S)-1-(4-fluorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40616751
4-amino-5-N-(4-fluorophenyl)-5-N-[(1R)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40616698
4-amino-5-N-[2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3177700
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-[(1S)-1-(1H-indol-3-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40616739
ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3,5-dimethylanilino)-2-(4-hydroxyphenyl)acetyl]amino]acetate
CID 40624346
4-amino-5-N-[(4-fluorophenyl)methyl]-5-N-[1-(4-hydroxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3188803
4-amino-5-N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3178852
4-amino-5-N-[(1R)-1-[4-(dimethylamino)phenyl]-2-(2-methoxyethylamino)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40598890
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)(C)NC(=O)[C@@H](c1ccc(O)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)cc1.
What is the InChIKey of 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?
The InChIKey is LEECNKVBZXOGGB-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H29N5O4S/c1-5-25(3,4)28-23(33)20(15-8-12-17(31)13-9-15)30(16-10-6-14(2)7-11-16)24(34)21-18(26)19(22(27)32)29-35-21/h6-13,20,31H,5,26H2,1-4H3,(H2,27,32)(H,28,33)/t20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 495.61 g/mol, XLogP of 3.53, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 40616682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).