4-amino-5-N-[1-(benzylamino)-1-oxopropan-2-yl]-5-N-(3,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide

C23H25N5O3S — CID 3177302

IUPAC4-amino-5-N-[1-(benzylamino)-1-oxopropan-2-yl]-5-N-(3,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCc1cc(C)cc(N(C(=O)c2snc(C(N)=O)c2N)C(C)C(=O)NCc2ccccc2)c1
InChIInChI=1S/C23H25N5O3S/c1-13-9-14(2)11-17(10-13)28(23(31)20-18(24)19(21(25)29)27-32-20)15(3)22(30)26-12-16-7-5-4-6-8-16/h4-11,15H,12,24H2,1-3H3,(H2,25,29)(H,26,30)
InChIKeyBLABRKYFZFCEEX-UHFFFAOYSA-N
MW451.55 g/mol
LogP2.79
Rot. Bonds7

About 4-amino-5-N-[1-(benzylamino)-1-oxopropan-2-yl]-5-N-(3,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[1-(benzylamino)-1-oxopropan-2-yl]-5-N-(3,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3177302) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is 4-amino-5-N-[1-(benzylamino)-1-oxopropan-2-yl]-5-N-(3,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[1-(benzylamino)-1-oxopropan-2-yl]-5-N-(3,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
PubChem CID3177302
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC Name4-amino-5-N-[1-(benzylamino)-1-oxopropan-2-yl]-5-N-(3,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCc1cc(C)cc(N(C(=O)c2snc(C(N)=O)c2N)C(C)C(=O)NCc2ccccc2)c1
InChIInChI=1S/C23H25N5O3S/c1-13-9-14(2)11-17(10-13)28(23(31)20-18(24)19(21(25)29)27-32-20)15(3)22(30)26-12-16-7-5-4-6-8-16/h4-11,15H,12,24H2,1-3H3,(H2,25,29)(H,26,30)
InChIKeyBLABRKYFZFCEEX-UHFFFAOYSA-N
XLogP2.79
TPSA131.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-5-N-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-5-N-(4-chlorophenyl)-1,2-thiazole-3,5-dicarboxamide
CID 25450051
4-amino-5-N-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-5-N-(2-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 25307590
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-[2-(benzylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3177318
4-amino-5-N-(2-fluorophenyl)-5-N-[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]-1,2-thiazole-3,5-dicarboxamide
CID 3190429
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-[2-(benzylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3177319
4-amino-5-N-[(1S)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 25308227
4-amino-5-N-[1-(benzylamino)-1-oxopropan-2-yl]-5-N-[(2-chlorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 3177311
4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-5-N-(3,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3189039
4-amino-5-N-[(1R)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(3,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 98089985
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

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[1-(benzylamino)-1-oxopropan-2-yl]-5-N-(3,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-[1-(benzylamino)-1-oxopropan-2-yl]-5-N-(3,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide (CID 3177302) is 4-amino-5-N-[1-(benzylamino)-1-oxopropan-2-yl]-5-N-(3,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[1-(benzylamino)-1-oxopropan-2-yl]-5-N-(3,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[1-(benzylamino)-1-oxopropan-2-yl]-5-N-(3,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide is Cc1cc(C)cc(N(C(=O)c2snc(C(N)=O)c2N)C(C)C(=O)NCc2ccccc2)c1.
What is the InChIKey of 4-amino-5-N-[1-(benzylamino)-1-oxopropan-2-yl]-5-N-(3,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is BLABRKYFZFCEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-13-9-14(2)11-17(10-13)28(23(31)20-18(24)19(21(25)29)27-32-20)15(3)22(30)26-12-16-7-5-4-6-8-16/h4-11,15H,12,24H2,1-3H3,(H2,25,29)(H,26,30).
What are the key properties of 4-amino-5-N-[1-(benzylamino)-1-oxopropan-2-yl]-5-N-(3,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[1-(benzylamino)-1-oxopropan-2-yl]-5-N-(3,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 451.55 g/mol, XLogP of 2.79, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-[1-(benzylamino)-1-oxopropan-2-yl]-5-N-(3,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3177302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).