4-amino-5-N-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-(2,5-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide

C27H30N6O5S — CID 3189291

IUPAC4-amino-5-N-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-(2,5-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCOc1ccc(OC)c(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC(C)(C)C)c2c[nH]c3ccccc23)c1
InChIInChI=1S/C27H30N6O5S/c1-27(2,3)31-25(35)22(16-13-30-17-9-7-6-8-15(16)17)33(18-12-14(37-4)10-11-19(18)38-5)26(36)23-20(28)21(24(29)34)32-39-23/h6-13,22,30H,28H2,1-5H3,(H2,29,34)(H,31,35)
InChIKeyCVVIQLWZFDEEBG-UHFFFAOYSA-N
MW550.64 g/mol
LogP3.63
Rot. Bonds8

About 4-amino-5-N-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-(2,5-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-(2,5-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3189291) has the molecular formula C27H30N6O5S and a molecular weight of 550.64 g/mol. Its IUPAC name is 4-amino-5-N-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-(2,5-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-(2,5-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
PubChem CID3189291
Molecular FormulaC27H30N6O5S
Molecular Weight550.64 g/mol
Exact Mass550.20
IUPAC Name4-amino-5-N-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-(2,5-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCOc1ccc(OC)c(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC(C)(C)C)c2c[nH]c3ccccc23)c1
InChIInChI=1S/C27H30N6O5S/c1-27(2,3)31-25(35)22(16-13-30-17-9-7-6-8-15(16)17)33(18-12-14(37-4)10-11-19(18)38-5)26(36)23-20(28)21(24(29)34)32-39-23/h6-13,22,30H,28H2,1-5H3,(H2,29,34)(H,31,35)
InChIKeyCVVIQLWZFDEEBG-UHFFFAOYSA-N
XLogP3.63
TPSA165.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.64
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

4-amino-5-N-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-[(2-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 3189297
4-amino-5-N-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-thiazole-3,5-dicarboxamide
CID 3189293
4-amino-5-N-[(1R)-2-(cyclohexylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-(3,4-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 98096319
4-amino-5-N-[(1S)-2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(2-methoxy-5-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 25310386
4-amino-5-N-[(1S)-1-(1H-indol-3-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40616739
4-amino-5-N-(2-fluorophenyl)-5-N-[1-(1H-indol-3-yl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3189249
4-amino-5-N-(2-fluorophenyl)-5-N-[(1R)-1-(1H-indol-3-yl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40586434
4-amino-5-N-(2,5-dimethoxyphenyl)-5-N-[2-(2-methoxyethylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3189026
4-amino-5-N-[2-(cyclohexylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3189281
4-amino-5-N-[2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(2-methoxy-5-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3177362
N-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-3,4-dimethoxy-N-phenylbenzamide
CID 3190327
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

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-(2,5-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-(2,5-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide (CID 3189291) is 4-amino-5-N-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-(2,5-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-(2,5-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-(2,5-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide is COc1ccc(OC)c(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC(C)(C)C)c2c[nH]c3ccccc23)c1.
What is the InChIKey of 4-amino-5-N-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-(2,5-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is CVVIQLWZFDEEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O5S/c1-27(2,3)31-25(35)22(16-13-30-17-9-7-6-8-15(16)17)33(18-12-14(37-4)10-11-19(18)38-5)26(36)23-20(28)21(24(29)34)32-39-23/h6-13,22,30H,28H2,1-5H3,(H2,29,34)(H,31,35).
What are the key properties of 4-amino-5-N-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-(2,5-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-(2,5-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 550.64 g/mol, XLogP of 3.63, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-(2,5-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3189291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).