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

C22H23N5O3S — CID 25307590

IUPAC4-amino-5-N-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-5-N-(2-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C)C(=O)NCc1ccccc1
InChIInChI=1S/C22H23N5O3S/c1-13-8-6-7-11-16(13)27(22(30)19-17(23)18(20(24)28)26-31-19)14(2)21(29)25-12-15-9-4-3-5-10-15/h3-11,14H,12,23H2,1-2H3,(H2,24,28)(H,25,29)/t14-/m1/s1
InChIKeySXBWSWKGRHFSST-CQSZACIVSA-N
MW437.53 g/mol
LogP2.48
Rot. Bonds7

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

4-amino-5-N-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-5-N-(2-methylphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 25307590) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is 4-amino-5-N-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-5-N-(2-methylphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-5-N-(2-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
PubChem CID25307590
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC Name4-amino-5-N-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-5-N-(2-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C)C(=O)NCc1ccccc1
InChIInChI=1S/C22H23N5O3S/c1-13-8-6-7-11-16(13)27(22(30)19-17(23)18(20(24)28)26-31-19)14(2)21(29)25-12-15-9-4-3-5-10-15/h3-11,14H,12,23H2,1-2H3,(H2,24,28)(H,25,29)/t14-/m1/s1
InChIKeySXBWSWKGRHFSST-CQSZACIVSA-N
XLogP2.48
TPSA131.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-5-N-[1-(benzylamino)-1-oxopropan-2-yl]-5-N-(3,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3177302
4-amino-5-N-[2-(benzylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(2-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3177316
4-amino-5-N-[(1S)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(2-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 25308214
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-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-5-N-(4-chlorophenyl)-1,2-thiazole-3,5-dicarboxamide
CID 25450051
4-amino-5-N-[(1S)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 98089975
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-[(1S)-2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 98089777
4-amino-5-N-[1-(cyclopentylamino)-4-methyl-1-oxopentan-2-yl]-5-N-(2-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3180075
4-amino-5-N-[2-(3-methylbutylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(2-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3179520
4-amino-5-N-[(1R)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(2-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide
CID 98090011
4-amino-5-N-[2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(2-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3177577

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-5-N-(2-methylphenyl)-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-5-N-(2-methylphenyl)-1,2-thiazole-3,5-dicarboxamide (CID 25307590) is 4-amino-5-N-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-5-N-(2-methylphenyl)-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-5-N-(2-methylphenyl)-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-5-N-(2-methylphenyl)-1,2-thiazole-3,5-dicarboxamide is Cc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C)C(=O)NCc1ccccc1.
What is the InChIKey of 4-amino-5-N-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-5-N-(2-methylphenyl)-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is SXBWSWKGRHFSST-CQSZACIVSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-13-8-6-7-11-16(13)27(22(30)19-17(23)18(20(24)28)26-31-19)14(2)21(29)25-12-15-9-4-3-5-10-15/h3-11,14H,12,23H2,1-2H3,(H2,24,28)(H,25,29)/t14-/m1/s1.
What are the key properties of 4-amino-5-N-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-5-N-(2-methylphenyl)-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-5-N-(2-methylphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 437.53 g/mol, XLogP of 2.48, 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-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-5-N-(2-methylphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 25307590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).