4-amino-5-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide

C26H26FN5O5S — CID 3275445

IUPAC4-amino-5-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
SMILESNC(=O)c1nsc(C(=O)N(Cc2ccc3c(c2)OCO3)C(C(=O)NC2CCCC2)c2ccc(F)cc2)c1N
InChIInChI=1S/C26H26FN5O5S/c27-16-8-6-15(7-9-16)22(25(34)30-17-3-1-2-4-17)32(12-14-5-10-18-19(11-14)37-13-36-18)26(35)23-20(28)21(24(29)33)31-38-23/h5-11,17,22H,1-4,12-13,28H2,(H2,29,33)(H,30,34)
InChIKeyOAUAYKRCLFSWFM-UHFFFAOYSA-N
MW539.59 g/mol
LogP3.13
Rot. Bonds8

About 4-amino-5-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3275445) has the molecular formula C26H26FN5O5S and a molecular weight of 539.59 g/mol. Its IUPAC name is 4-amino-5-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
PubChem CID3275445
Molecular FormulaC26H26FN5O5S
Molecular Weight539.59 g/mol
Exact Mass539.16
IUPAC Name4-amino-5-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
SMILESNC(=O)c1nsc(C(=O)N(Cc2ccc3c(c2)OCO3)C(C(=O)NC2CCCC2)c2ccc(F)cc2)c1N
InChIInChI=1S/C26H26FN5O5S/c27-16-8-6-15(7-9-16)22(25(34)30-17-3-1-2-4-17)32(12-14-5-10-18-19(11-14)37-13-36-18)26(35)23-20(28)21(24(29)33)31-38-23/h5-11,17,22H,1-4,12-13,28H2,(H2,29,33)(H,30,34)
InChIKeyOAUAYKRCLFSWFM-UHFFFAOYSA-N
XLogP3.13
TPSA149.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.59
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 98089884
4-amino-5-N-[(1R)-2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 98094822
4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3177687
4-amino-5-N-[(2R)-1-(cyclopentylamino)-1-oxopentan-2-yl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 40620448
4-amino-5-N-[(1R)-2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-[2-(2-methylphenyl)ethyl]-1,2-thiazole-3,5-dicarboxamide
CID 25308197
2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(4-fluorophenyl)acetamide
CID 4109390
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-[1-(cyclopentylamino)-1-oxohexan-2-yl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 3180040
4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
CID 25308097
4-amino-5-N-[(1S)-1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 40652009
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-benzyl-5-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide
CID 25453921

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (CID 3275445) is 4-amino-5-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is NC(=O)c1nsc(C(=O)N(Cc2ccc3c(c2)OCO3)C(C(=O)NC2CCCC2)c2ccc(F)cc2)c1N.
What is the InChIKey of 4-amino-5-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is OAUAYKRCLFSWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O5S/c27-16-8-6-15(7-9-16)22(25(34)30-17-3-1-2-4-17)32(12-14-5-10-18-19(11-14)37-13-36-18)26(35)23-20(28)21(24(29)33)31-38-23/h5-11,17,22H,1-4,12-13,28H2,(H2,29,33)(H,30,34).
What are the key properties of 4-amino-5-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 539.59 g/mol, XLogP of 3.13, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3275445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).