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

C21H20ClN5O3S — CID 3177295

IUPAC4-amino-5-N-[2-(benzylamino)-2-oxoethyl]-5-N-(3-chloro-4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCc1ccc(N(CC(=O)NCc2ccccc2)C(=O)c2snc(C(N)=O)c2N)cc1Cl
InChIInChI=1S/C21H20ClN5O3S/c1-12-7-8-14(9-15(12)22)27(11-16(28)25-10-13-5-3-2-4-6-13)21(30)19-17(23)18(20(24)29)26-31-19/h2-9H,10-11,23H2,1H3,(H2,24,29)(H,25,28)
InChIKeyQBEVCPMQSOSIRT-UHFFFAOYSA-N
MW457.94 g/mol
LogP2.75
Rot. Bonds7

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

4-amino-5-N-[2-(benzylamino)-2-oxoethyl]-5-N-(3-chloro-4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3177295) has the molecular formula C21H20ClN5O3S and a molecular weight of 457.94 g/mol. Its IUPAC name is 4-amino-5-N-[2-(benzylamino)-2-oxoethyl]-5-N-(3-chloro-4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[2-(benzylamino)-2-oxoethyl]-5-N-(3-chloro-4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
PubChem CID3177295
Molecular FormulaC21H20ClN5O3S
Molecular Weight457.94 g/mol
Exact Mass457.10
IUPAC Name4-amino-5-N-[2-(benzylamino)-2-oxoethyl]-5-N-(3-chloro-4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCc1ccc(N(CC(=O)NCc2ccccc2)C(=O)c2snc(C(N)=O)c2N)cc1Cl
InChIInChI=1S/C21H20ClN5O3S/c1-12-7-8-14(9-15(12)22)27(11-16(28)25-10-13-5-3-2-4-6-13)21(30)19-17(23)18(20(24)29)26-31-19/h2-9H,10-11,23H2,1H3,(H2,24,29)(H,25,28)
InChIKeyQBEVCPMQSOSIRT-UHFFFAOYSA-N
XLogP2.75
TPSA131.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-5-N-[2-(benzylamino)-2-oxoethyl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3752101
4-amino-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3188683
4-amino-5-N-(3-fluorophenyl)-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3188697
4-amino-5-N-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-5-N-(4-chlorophenyl)-1,2-thiazole-3,5-dicarboxamide
CID 25450051
2-(N-acetyl-3-chloro-4-methylanilino)-N-(2-phenylethyl)acetamide
CID 113172202
4-amino-5-N-[2-(2-methoxyethylamino)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3783425
4-amino-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide
CID 23959250
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-[1-(benzylamino)-1-oxopropan-2-yl]-5-N-[(2-chlorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 3177311
2-(N-acetyl-3-chloro-4-methylanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 113172188
4-amino-5-N-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-5-N-(2-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 25307590
ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-4-ethoxyanilino)acetyl]amino]acetate
CID 3173461

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[2-(benzylamino)-2-oxoethyl]-5-N-(3-chloro-4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-[2-(benzylamino)-2-oxoethyl]-5-N-(3-chloro-4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide (CID 3177295) is 4-amino-5-N-[2-(benzylamino)-2-oxoethyl]-5-N-(3-chloro-4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[2-(benzylamino)-2-oxoethyl]-5-N-(3-chloro-4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[2-(benzylamino)-2-oxoethyl]-5-N-(3-chloro-4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide is Cc1ccc(N(CC(=O)NCc2ccccc2)C(=O)c2snc(C(N)=O)c2N)cc1Cl.
What is the InChIKey of 4-amino-5-N-[2-(benzylamino)-2-oxoethyl]-5-N-(3-chloro-4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is QBEVCPMQSOSIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O3S/c1-12-7-8-14(9-15(12)22)27(11-16(28)25-10-13-5-3-2-4-6-13)21(30)19-17(23)18(20(24)29)26-31-19/h2-9H,10-11,23H2,1H3,(H2,24,29)(H,25,28).
What are the key properties of 4-amino-5-N-[2-(benzylamino)-2-oxoethyl]-5-N-(3-chloro-4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[2-(benzylamino)-2-oxoethyl]-5-N-(3-chloro-4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 457.94 g/mol, XLogP of 2.75, 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-[2-(benzylamino)-2-oxoethyl]-5-N-(3-chloro-4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3177295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).