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

C22H22ClN5O3S — CID 3177311

IUPAC4-amino-5-N-[1-(benzylamino)-1-oxopropan-2-yl]-5-N-[(2-chlorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
SMILESCC(C(=O)NCc1ccccc1)N(Cc1ccccc1Cl)C(=O)c1snc(C(N)=O)c1N
InChIInChI=1S/C22H22ClN5O3S/c1-13(21(30)26-11-14-7-3-2-4-8-14)28(12-15-9-5-6-10-16(15)23)22(31)19-17(24)18(20(25)29)27-32-19/h2-10,13H,11-12,24H2,1H3,(H2,25,29)(H,26,30)
InChIKeyFRAMHANQOIYAPI-UHFFFAOYSA-N
MW471.97 g/mol
LogP2.82
Rot. Bonds8

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

4-amino-5-N-[1-(benzylamino)-1-oxopropan-2-yl]-5-N-[(2-chlorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3177311) has the molecular formula C22H22ClN5O3S and a molecular weight of 471.97 g/mol. Its IUPAC name is 4-amino-5-N-[1-(benzylamino)-1-oxopropan-2-yl]-5-N-[(2-chlorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[1-(benzylamino)-1-oxopropan-2-yl]-5-N-[(2-chlorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
PubChem CID3177311
Molecular FormulaC22H22ClN5O3S
Molecular Weight471.97 g/mol
Exact Mass471.11
IUPAC Name4-amino-5-N-[1-(benzylamino)-1-oxopropan-2-yl]-5-N-[(2-chlorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
SMILESCC(C(=O)NCc1ccccc1)N(Cc1ccccc1Cl)C(=O)c1snc(C(N)=O)c1N
InChIInChI=1S/C22H22ClN5O3S/c1-13(21(30)26-11-14-7-3-2-4-8-14)28(12-15-9-5-6-10-16(15)23)22(31)19-17(24)18(20(25)29)27-32-19/h2-10,13H,11-12,24H2,1H3,(H2,25,29)(H,26,30)
InChIKeyFRAMHANQOIYAPI-UHFFFAOYSA-N
XLogP2.82
TPSA131.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.97
LogP ≤ 52.82
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-benzyl-5-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-1,2-thiazole-3,5-dicarboxamide
CID 3174387
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-[1-(benzylamino)-1-oxopropan-2-yl]-5-N-(3,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3177302
4-amino-5-N-[(2-chlorophenyl)methyl]-5-N-[(1R)-2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40586736
4-amino-5-N-[1-(3-methylbutylamino)-1-oxopropan-2-yl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide
CID 3190390
4-amino-5-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide
CID 25307429
4-amino-5-N-[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-5-N-[2-(diethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40621045
4-amino-5-N-[(2-chlorophenyl)methyl]-5-N-[(1R)-2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40615292
4-amino-5-N-benzyl-5-N-[(1S)-1-(4-chlorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40586627
4-amino-5-N-[(1R)-2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 98091156
4-amino-5-N-[2-(tert-butylamino)-2-oxoethyl]-5-N-[(2-chlorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 3698651

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[1-(benzylamino)-1-oxopropan-2-yl]-5-N-[(2-chlorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-[1-(benzylamino)-1-oxopropan-2-yl]-5-N-[(2-chlorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide (CID 3177311) is 4-amino-5-N-[1-(benzylamino)-1-oxopropan-2-yl]-5-N-[(2-chlorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[1-(benzylamino)-1-oxopropan-2-yl]-5-N-[(2-chlorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[1-(benzylamino)-1-oxopropan-2-yl]-5-N-[(2-chlorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide is CC(C(=O)NCc1ccccc1)N(Cc1ccccc1Cl)C(=O)c1snc(C(N)=O)c1N.
What is the InChIKey of 4-amino-5-N-[1-(benzylamino)-1-oxopropan-2-yl]-5-N-[(2-chlorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is FRAMHANQOIYAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O3S/c1-13(21(30)26-11-14-7-3-2-4-8-14)28(12-15-9-5-6-10-16(15)23)22(31)19-17(24)18(20(25)29)27-32-19/h2-10,13H,11-12,24H2,1H3,(H2,25,29)(H,26,30).
What are the key properties of 4-amino-5-N-[1-(benzylamino)-1-oxopropan-2-yl]-5-N-[(2-chlorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[1-(benzylamino)-1-oxopropan-2-yl]-5-N-[(2-chlorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 471.97 g/mol, XLogP of 2.82, 8 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-[(2-chlorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3177311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).