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

C25H25N5O6S — CID 3177687

IUPAC4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
SMILESNC(=O)c1nsc(C(=O)N(c2ccc3c(c2)OCO3)C(C(=O)NC2CCCC2)c2ccc(O)cc2)c1N
InChIInChI=1S/C25H25N5O6S/c26-19-20(23(27)32)29-37-22(19)25(34)30(15-7-10-17-18(11-15)36-12-35-17)21(13-5-8-16(31)9-6-13)24(33)28-14-3-1-2-4-14/h5-11,14,21,31H,1-4,12,26H2,(H2,27,32)(H,28,33)
InChIKeyLZRIPUDFOLNERS-UHFFFAOYSA-N
MW523.57 g/mol
LogP2.71
Rot. Bonds7

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

4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3177687) has the molecular formula C25H25N5O6S and a molecular weight of 523.57 g/mol. Its IUPAC name is 4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
PubChem CID3177687
Molecular FormulaC25H25N5O6S
Molecular Weight523.57 g/mol
Exact Mass523.15
IUPAC Name4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
SMILESNC(=O)c1nsc(C(=O)N(c2ccc3c(c2)OCO3)C(C(=O)NC2CCCC2)c2ccc(O)cc2)c1N
InChIInChI=1S/C25H25N5O6S/c26-19-20(23(27)32)29-37-22(19)25(34)30(15-7-10-17-18(11-15)36-12-35-17)21(13-5-8-16(31)9-6-13)24(33)28-14-3-1-2-4-14/h5-11,14,21,31H,1-4,12,26H2,(H2,27,32)(H,28,33)
InChIKeyLZRIPUDFOLNERS-UHFFFAOYSA-N
XLogP2.71
TPSA170.10 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.57
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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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-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-thiazole-3,5-dicarboxamide
CID 3180518
4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(3,4-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 98090108
4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3174249
4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[(1R)-2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 98090143
4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[(1S)-2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 98090144
4-amino-5-N-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(2-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3177682
4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40664729
4-amino-5-N-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3177677
4-amino-5-N-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(2-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3177690
4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[1-[4-(dimethylamino)phenyl]-2-(2-methoxyethylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3189068
4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-(2-methoxyethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3188946

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 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) is 4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is NC(=O)c1nsc(C(=O)N(c2ccc3c(c2)OCO3)C(C(=O)NC2CCCC2)c2ccc(O)cc2)c1N.
What is the InChIKey of 4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is LZRIPUDFOLNERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O6S/c26-19-20(23(27)32)29-37-22(19)25(34)30(15-7-10-17-18(11-15)36-12-35-17)21(13-5-8-16(31)9-6-13)24(33)28-14-3-1-2-4-14/h5-11,14,21,31H,1-4,12,26H2,(H2,27,32)(H,28,33).
What are the key properties of 4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 523.57 g/mol, XLogP of 2.71, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3177687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).