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

C21H27N5O4S — CID 40631895

IUPAC4-amino-5-N-[(2S)-1-(cyclopentylamino)-1-oxobutan-2-yl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCC[C@@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(OC)c1
InChIInChI=1S/C21H27N5O4S/c1-3-15(20(28)24-12-7-4-5-8-12)26(13-9-6-10-14(11-13)30-2)21(29)18-16(22)17(19(23)27)25-31-18/h6,9-12,15H,3-5,7-8,22H2,1-2H3,(H2,23,27)(H,24,28)/t15-/m0/s1
InChIKeyHXCKZCSNRXIWJR-HNNXBMFYSA-N
MW445.55 g/mol
LogP2.32
Rot. Bonds8

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

4-amino-5-N-[(2S)-1-(cyclopentylamino)-1-oxobutan-2-yl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 40631895) has the molecular formula C21H27N5O4S and a molecular weight of 445.55 g/mol. Its IUPAC name is 4-amino-5-N-[(2S)-1-(cyclopentylamino)-1-oxobutan-2-yl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[(2S)-1-(cyclopentylamino)-1-oxobutan-2-yl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
PubChem CID40631895
Molecular FormulaC21H27N5O4S
Molecular Weight445.55 g/mol
Exact Mass445.18
IUPAC Name4-amino-5-N-[(2S)-1-(cyclopentylamino)-1-oxobutan-2-yl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCC[C@@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(OC)c1
InChIInChI=1S/C21H27N5O4S/c1-3-15(20(28)24-12-7-4-5-8-12)26(13-9-6-10-14(11-13)30-2)21(29)18-16(22)17(19(23)27)25-31-18/h6,9-12,15H,3-5,7-8,22H2,1-2H3,(H2,23,27)(H,24,28)/t15-/m0/s1
InChIKeyHXCKZCSNRXIWJR-HNNXBMFYSA-N
XLogP2.32
TPSA140.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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-[1-(cyclopentylamino)-1-oxobutan-2-yl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3179923
4-amino-5-N-[2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185481
4-amino-5-N-[(1R)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 98094674
4-amino-5-N-[(2R)-1-(cyclopentylamino)-1-oxobutan-2-yl]-5-N-[3-(trifluoromethyl)phenyl]-1,2-thiazole-3,5-dicarboxamide
CID 40645548
4-amino-5-N-(4-chlorophenyl)-5-N-[(2S)-1-(cyclopentylamino)-1-oxobutan-2-yl]-1,2-thiazole-3,5-dicarboxamide
CID 40631870
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-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
CID 4999385
4-amino-5-N-[1-(cyclopentylamino)-1-oxohexan-2-yl]-5-N-(2,4-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3180063
4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 25447872
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-[2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
CID 3185469

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[(2S)-1-(cyclopentylamino)-1-oxobutan-2-yl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-[(2S)-1-(cyclopentylamino)-1-oxobutan-2-yl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide (CID 40631895) is 4-amino-5-N-[(2S)-1-(cyclopentylamino)-1-oxobutan-2-yl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[(2S)-1-(cyclopentylamino)-1-oxobutan-2-yl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[(2S)-1-(cyclopentylamino)-1-oxobutan-2-yl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide is CC[C@@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(OC)c1.
What is the InChIKey of 4-amino-5-N-[(2S)-1-(cyclopentylamino)-1-oxobutan-2-yl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is HXCKZCSNRXIWJR-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H27N5O4S/c1-3-15(20(28)24-12-7-4-5-8-12)26(13-9-6-10-14(11-13)30-2)21(29)18-16(22)17(19(23)27)25-31-18/h6,9-12,15H,3-5,7-8,22H2,1-2H3,(H2,23,27)(H,24,28)/t15-/m0/s1.
What are the key properties of 4-amino-5-N-[(2S)-1-(cyclopentylamino)-1-oxobutan-2-yl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[(2S)-1-(cyclopentylamino)-1-oxobutan-2-yl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 445.55 g/mol, XLogP of 2.32, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-[(2S)-1-(cyclopentylamino)-1-oxobutan-2-yl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 40631895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).