4-amino-5-N-benzyl-5-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide

C23H25N5O3S2 — CID 25453921

IUPAC4-amino-5-N-benzyl-5-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide
SMILESNC(=O)c1nsc(C(=O)N(Cc2ccccc2)[C@@H](C(=O)NC2CCCC2)c2cccs2)c1N
InChIInChI=1S/C23H25N5O3S2/c24-17-18(21(25)29)27-33-20(17)23(31)28(13-14-7-2-1-3-8-14)19(16-11-6-12-32-16)22(30)26-15-9-4-5-10-15/h1-3,6-8,11-12,15,19H,4-5,9-10,13,24H2,(H2,25,29)(H,26,30)/t19-/m1/s1
InChIKeyHBYVBADTGSHSSF-LJQANCHMSA-N
MW483.62 g/mol
LogP3.33
Rot. Bonds8

About 4-amino-5-N-benzyl-5-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-benzyl-5-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 25453921) has the molecular formula C23H25N5O3S2 and a molecular weight of 483.62 g/mol. Its IUPAC name is 4-amino-5-N-benzyl-5-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-benzyl-5-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide
PubChem CID25453921
Molecular FormulaC23H25N5O3S2
Molecular Weight483.62 g/mol
Exact Mass483.14
IUPAC Name4-amino-5-N-benzyl-5-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide
SMILESNC(=O)c1nsc(C(=O)N(Cc2ccccc2)[C@@H](C(=O)NC2CCCC2)c2cccs2)c1N
InChIInChI=1S/C23H25N5O3S2/c24-17-18(21(25)29)27-33-20(17)23(31)28(13-14-7-2-1-3-8-14)19(16-11-6-12-32-16)22(30)26-15-9-4-5-10-15/h1-3,6-8,11-12,15,19H,4-5,9-10,13,24H2,(H2,25,29)(H,26,30)/t19-/m1/s1
InChIKeyHBYVBADTGSHSSF-LJQANCHMSA-N
XLogP3.33
TPSA131.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-5-N-benzyl-5-N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide
CID 5176636
4-amino-5-N-benzyl-5-N-[2-(cyclopentylamino)-1-(furan-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3180294
4-amino-5-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-5-N-(4-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40647370
4-amino-5-N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
CID 3180607
4-amino-5-N-[2-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185536
4-amino-5-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-5-N-(2-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40631738
4-amino-5-N-benzyl-5-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-3-N-cyclopentyl-1,2-thiazole-3,5-dicarboxamide
CID 98097320
4-amino-5-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-5-N-(3,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 25453909
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
N-benzyl-N-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoroacetamide
CID 1083856
4-amino-5-N-[1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 3180151
4-amino-5-N-[(2S)-1-(cyclopentylamino)-1-oxohexan-2-yl]-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
CID 40618535

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-benzyl-5-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-benzyl-5-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide (CID 25453921) is 4-amino-5-N-benzyl-5-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-benzyl-5-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-benzyl-5-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide is NC(=O)c1nsc(C(=O)N(Cc2ccccc2)[C@@H](C(=O)NC2CCCC2)c2cccs2)c1N.
What is the InChIKey of 4-amino-5-N-benzyl-5-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is HBYVBADTGSHSSF-LJQANCHMSA-N. The full InChI is InChI=1S/C23H25N5O3S2/c24-17-18(21(25)29)27-33-20(17)23(31)28(13-14-7-2-1-3-8-14)19(16-11-6-12-32-16)22(30)26-15-9-4-5-10-15/h1-3,6-8,11-12,15,19H,4-5,9-10,13,24H2,(H2,25,29)(H,26,30)/t19-/m1/s1.
What are the key properties of 4-amino-5-N-benzyl-5-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-benzyl-5-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 483.62 g/mol, XLogP of 3.33, 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-benzyl-5-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 25453921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).