4-amino-5-N-[(1S)-1-(1H-indol-3-yl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide

C26H26N6O4S — CID 25304341

IUPAC4-amino-5-N-[(1S)-1-(1H-indol-3-yl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
SMILESNC(=O)c1nsc(C(=O)N(c2ccccc2)[C@H](C(=O)NC[C@H]2CCCO2)c2c[nH]c3ccccc23)c1N
InChIInChI=1S/C26H26N6O4S/c27-20-21(24(28)33)31-37-23(20)26(35)32(15-7-2-1-3-8-15)22(25(34)30-13-16-9-6-12-36-16)18-14-29-19-11-5-4-10-17(18)19/h1-5,7-8,10-11,14,16,22,29H,6,9,12-13,27H2,(H2,28,33)(H,30,34)/t16-,22+/m1/s1
InChIKeyNZTUEHLMGIVIKN-ZHRRBRCNSA-N
MW518.60 g/mol
LogP2.99
Rot. Bonds8

About 4-amino-5-N-[(1S)-1-(1H-indol-3-yl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[(1S)-1-(1H-indol-3-yl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide (PubChem CID 25304341) has the molecular formula C26H26N6O4S and a molecular weight of 518.60 g/mol. Its IUPAC name is 4-amino-5-N-[(1S)-1-(1H-indol-3-yl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[(1S)-1-(1H-indol-3-yl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
PubChem CID25304341
Molecular FormulaC26H26N6O4S
Molecular Weight518.60 g/mol
Exact Mass518.17
IUPAC Name4-amino-5-N-[(1S)-1-(1H-indol-3-yl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
SMILESNC(=O)c1nsc(C(=O)N(c2ccccc2)[C@H](C(=O)NC[C@H]2CCCO2)c2c[nH]c3ccccc23)c1N
InChIInChI=1S/C26H26N6O4S/c27-20-21(24(28)33)31-37-23(20)26(35)32(15-7-2-1-3-8-15)22(25(34)30-13-16-9-6-12-36-16)18-14-29-19-11-5-4-10-17(18)19/h1-5,7-8,10-11,14,16,22,29H,6,9,12-13,27H2,(H2,28,33)(H,30,34)/t16-,22+/m1/s1
InChIKeyNZTUEHLMGIVIKN-ZHRRBRCNSA-N
XLogP2.99
TPSA156.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.60
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-amino-5-N-[(1S)-1-(1H-indol-3-yl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide with MolForge

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Related Compounds

4-amino-5-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
CID 25307870
4-amino-5-N-[(1R)-1-(5-methylfuran-2-yl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
CID 25457897
4-amino-5-N-[2-[(4-fluorophenyl)methylamino]-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
CID 3189083
4-amino-5-N-(4-fluorophenyl)-5-N-[(1R)-1-(4-methylphenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide
CID 25450369
4-amino-5-N-(4-methylphenyl)-5-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3433360
4-amino-5-N-(2-ethylphenyl)-5-N-[(1R)-1-(4-fluorophenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40648882
4-amino-5-N-(4-ethylphenyl)-5-N-[(1S)-1-(4-methylphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40645713
4-amino-5-N-(3-methylphenyl)-5-N-[(1S)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide
CID 25454181
4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(2-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185713
4-amino-5-N-(3-fluorophenyl)-5-N-[(1R)-1-(4-hydroxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide
CID 25308441
4-amino-5-N-[1-(4-ethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185687
4-amino-5-N-(3-fluorophenyl)-5-N-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide
CID 25454298

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[(1S)-1-(1H-indol-3-yl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-[(1S)-1-(1H-indol-3-yl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide (CID 25304341) is 4-amino-5-N-[(1S)-1-(1H-indol-3-yl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[(1S)-1-(1H-indol-3-yl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[(1S)-1-(1H-indol-3-yl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide is NC(=O)c1nsc(C(=O)N(c2ccccc2)[C@H](C(=O)NC[C@H]2CCCO2)c2c[nH]c3ccccc23)c1N.
What is the InChIKey of 4-amino-5-N-[(1S)-1-(1H-indol-3-yl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is NZTUEHLMGIVIKN-ZHRRBRCNSA-N. The full InChI is InChI=1S/C26H26N6O4S/c27-20-21(24(28)33)31-37-23(20)26(35)32(15-7-2-1-3-8-15)22(25(34)30-13-16-9-6-12-36-16)18-14-29-19-11-5-4-10-17(18)19/h1-5,7-8,10-11,14,16,22,29H,6,9,12-13,27H2,(H2,28,33)(H,30,34)/t16-,22+/m1/s1.
What are the key properties of 4-amino-5-N-[(1S)-1-(1H-indol-3-yl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[(1S)-1-(1H-indol-3-yl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 518.60 g/mol, XLogP of 2.99, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-[(1S)-1-(1H-indol-3-yl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 25304341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).