4-amino-5-N-(4-chlorophenyl)-5-N-[(2S)-1-(cyclopentylamino)-1-oxobutan-2-yl]-1,2-thiazole-3,5-dicarboxamide

C20H24ClN5O3S — CID 40631870

IUPAC4-amino-5-N-(4-chlorophenyl)-5-N-[(2S)-1-(cyclopentylamino)-1-oxobutan-2-yl]-1,2-thiazole-3,5-dicarboxamide
SMILESCC[C@@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(Cl)cc1
InChIInChI=1S/C20H24ClN5O3S/c1-2-14(19(28)24-12-5-3-4-6-12)26(13-9-7-11(21)8-10-13)20(29)17-15(22)16(18(23)27)25-30-17/h7-10,12,14H,2-6,22H2,1H3,(H2,23,27)(H,24,28)/t14-/m0/s1
InChIKeyLNJOHORCYMNVNS-AWEZNQCLSA-N
MW449.96 g/mol
LogP2.96
Rot. Bonds7

About 4-amino-5-N-(4-chlorophenyl)-5-N-[(2S)-1-(cyclopentylamino)-1-oxobutan-2-yl]-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-(4-chlorophenyl)-5-N-[(2S)-1-(cyclopentylamino)-1-oxobutan-2-yl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 40631870) has the molecular formula C20H24ClN5O3S and a molecular weight of 449.96 g/mol. Its IUPAC name is 4-amino-5-N-(4-chlorophenyl)-5-N-[(2S)-1-(cyclopentylamino)-1-oxobutan-2-yl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-(4-chlorophenyl)-5-N-[(2S)-1-(cyclopentylamino)-1-oxobutan-2-yl]-1,2-thiazole-3,5-dicarboxamide
PubChem CID40631870
Molecular FormulaC20H24ClN5O3S
Molecular Weight449.96 g/mol
Exact Mass449.13
IUPAC Name4-amino-5-N-(4-chlorophenyl)-5-N-[(2S)-1-(cyclopentylamino)-1-oxobutan-2-yl]-1,2-thiazole-3,5-dicarboxamide
SMILESCC[C@@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(Cl)cc1
InChIInChI=1S/C20H24ClN5O3S/c1-2-14(19(28)24-12-5-3-4-6-12)26(13-9-7-11(21)8-10-13)20(29)17-15(22)16(18(23)27)25-30-17/h7-10,12,14H,2-6,22H2,1H3,(H2,23,27)(H,24,28)/t14-/m0/s1
InChIKeyLNJOHORCYMNVNS-AWEZNQCLSA-N
XLogP2.96
TPSA131.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.96
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-5-N-(4-chlorophenyl)-5-N-[1-(cyclopentylamino)-1-oxohexan-2-yl]-1,2-thiazole-3,5-dicarboxamide
CID 3180056
4-amino-5-N-(4-chlorophenyl)-3-N-cyclohexyl-5-N-[(2R)-1-(cyclopentylamino)-1-oxobutan-2-yl]-1,2-thiazole-3,5-dicarboxamide
CID 1156238
4-amino-5-N-[(1R)-1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-5-N-(4-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40645776
4-amino-5-N-(4-chlorophenyl)-5-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3180507
4-amino-5-N-[1-(cyclopentylamino)-1-oxohexan-2-yl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3180047
4-amino-5-N-[1-(cyclopentylamino)-1-oxobutan-2-yl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3179923
4-amino-5-N-[(2S)-1-(cyclopentylamino)-1-oxohexan-2-yl]-5-N-(4-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40618540
4-amino-5-N-[(2R)-1-(cyclopentylamino)-1-oxopentan-2-yl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
CID 51423680
4-amino-5-N-[(2R)-1-(cyclopentylamino)-1-oxobutan-2-yl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40645556
4-amino-5-N-[(2S)-1-(cyclopentylamino)-1-oxobutan-2-yl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40631895
4-amino-3-N-cyclohexyl-5-N-[(2R)-1-(cyclopentylamino)-1-oxobutan-2-yl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
CID 1156229
4-amino-5-N-[(2R)-1-(cyclopentylamino)-1-oxobutan-2-yl]-5-N-[3-(trifluoromethyl)phenyl]-1,2-thiazole-3,5-dicarboxamide
CID 40645548

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-(4-chlorophenyl)-5-N-[(2S)-1-(cyclopentylamino)-1-oxobutan-2-yl]-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-(4-chlorophenyl)-5-N-[(2S)-1-(cyclopentylamino)-1-oxobutan-2-yl]-1,2-thiazole-3,5-dicarboxamide (CID 40631870) is 4-amino-5-N-(4-chlorophenyl)-5-N-[(2S)-1-(cyclopentylamino)-1-oxobutan-2-yl]-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-(4-chlorophenyl)-5-N-[(2S)-1-(cyclopentylamino)-1-oxobutan-2-yl]-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-(4-chlorophenyl)-5-N-[(2S)-1-(cyclopentylamino)-1-oxobutan-2-yl]-1,2-thiazole-3,5-dicarboxamide is CC[C@@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(Cl)cc1.
What is the InChIKey of 4-amino-5-N-(4-chlorophenyl)-5-N-[(2S)-1-(cyclopentylamino)-1-oxobutan-2-yl]-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is LNJOHORCYMNVNS-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H24ClN5O3S/c1-2-14(19(28)24-12-5-3-4-6-12)26(13-9-7-11(21)8-10-13)20(29)17-15(22)16(18(23)27)25-30-17/h7-10,12,14H,2-6,22H2,1H3,(H2,23,27)(H,24,28)/t14-/m0/s1.
What are the key properties of 4-amino-5-N-(4-chlorophenyl)-5-N-[(2S)-1-(cyclopentylamino)-1-oxobutan-2-yl]-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-(4-chlorophenyl)-5-N-[(2S)-1-(cyclopentylamino)-1-oxobutan-2-yl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 449.96 g/mol, XLogP of 2.96, 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-(4-chlorophenyl)-5-N-[(2S)-1-(cyclopentylamino)-1-oxobutan-2-yl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 40631870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).