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

C26H26FN5O5S — CID 98089884

IUPAC4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
SMILESNC(=O)c1nsc(C(=O)N(c2ccc3c(c2)OCO3)[C@@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c1N
InChIInChI=1S/C26H26FN5O5S/c27-15-8-6-14(7-9-15)22(25(34)30-16-4-2-1-3-5-16)32(17-10-11-18-19(12-17)37-13-36-18)26(35)23-20(28)21(24(29)33)31-38-23/h6-12,16,22H,1-5,13,28H2,(H2,29,33)(H,30,34)/t22-/m1/s1
InChIKeyFGYJPJWXAPDGIR-JOCHJYFZSA-N
MW539.59 g/mol
LogP3.53
Rot. Bonds7

About 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

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 (PubChem CID 98089884) 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-yl)-5-N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
PubChem CID98089884
Molecular FormulaC26H26FN5O5S
Molecular Weight539.59 g/mol
Exact Mass539.16
IUPAC Name4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
SMILESNC(=O)c1nsc(C(=O)N(c2ccc3c(c2)OCO3)[C@@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c1N
InChIInChI=1S/C26H26FN5O5S/c27-15-8-6-14(7-9-15)22(25(34)30-16-4-2-1-3-5-16)32(17-10-11-18-19(12-17)37-13-36-18)26(35)23-20(28)21(24(29)33)31-38-23/h6-12,16,22H,1-5,13,28H2,(H2,29,33)(H,30,34)/t22-/m1/s1
InChIKeyFGYJPJWXAPDGIR-JOCHJYFZSA-N
XLogP3.53
TPSA149.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.59
LogP ≤ 53.53
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-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3177687
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
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-(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-[(1S)-2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
CID 25308097
4-amino-5-N-[(1R)-2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-5-N-(4-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40615082
4-amino-5-N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3177549
4-amino-5-N-[(1R)-2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 25308170
4-amino-5-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-5-N-(4-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3745535
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-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(3,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185525
4-amino-5-N-[2-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185317

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(=O)c1nsc(C(=O)N(c2ccc3c(c2)OCO3)[C@@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c1N.
What is the InChIKey of 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?
The InChIKey is FGYJPJWXAPDGIR-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H26FN5O5S/c27-15-8-6-14(7-9-15)22(25(34)30-16-4-2-1-3-5-16)32(17-10-11-18-19(12-17)37-13-36-18)26(35)23-20(28)21(24(29)33)31-38-23/h6-12,16,22H,1-5,13,28H2,(H2,29,33)(H,30,34)/t22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 539.59 g/mol, XLogP of 3.53, 7 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-yl)-5-N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 98089884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).