1,3,3-trimethyl-5-[2-[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]-1,3-thiazol-4-yl]indol-2-one

C26H25N5OS — CID 108773272

IUPAC1,3,3-trimethyl-5-[2-[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]-1,3-thiazol-4-yl]indol-2-one
SMILESCc1ccc(-c2cc(Nc3nc(-c4ccc5c(c4)C(C)(C)C(=O)N5C)cs3)nc(C)n2)cc1
InChIInChI=1S/C26H25N5OS/c1-15-6-8-17(9-7-15)20-13-23(28-16(2)27-20)30-25-29-21(14-33-25)18-10-11-22-19(12-18)26(3,4)24(32)31(22)5/h6-14H,1-5H3,(H,27,28,29,30)
InChIKeyJRRAFSLKCYSWKR-UHFFFAOYSA-N
MW455.59 g/mol
LogP5.88
Rot. Bonds4

About 1,3,3-trimethyl-5-[2-[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]-1,3-thiazol-4-yl]indol-2-one

1,3,3-trimethyl-5-[2-[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]-1,3-thiazol-4-yl]indol-2-one (PubChem CID 108773272) has the molecular formula C26H25N5OS and a molecular weight of 455.59 g/mol. Its IUPAC name is 1,3,3-trimethyl-5-[2-[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]-1,3-thiazol-4-yl]indol-2-one.

Molecular Properties

Compound Name1,3,3-trimethyl-5-[2-[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]-1,3-thiazol-4-yl]indol-2-one
PubChem CID108773272
Molecular FormulaC26H25N5OS
Molecular Weight455.59 g/mol
Exact Mass455.18
IUPAC Name1,3,3-trimethyl-5-[2-[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]-1,3-thiazol-4-yl]indol-2-one
SMILESCc1ccc(-c2cc(Nc3nc(-c4ccc5c(c4)C(C)(C)C(=O)N5C)cs3)nc(C)n2)cc1
InChIInChI=1S/C26H25N5OS/c1-15-6-8-17(9-7-15)20-13-23(28-16(2)27-20)30-25-29-21(14-33-25)18-10-11-22-19(12-18)26(3,4)24(32)31(22)5/h6-14H,1-5H3,(H,27,28,29,30)
InChIKeyJRRAFSLKCYSWKR-UHFFFAOYSA-N
XLogP5.88
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.59
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(E)-N-[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]but-2-enamide
CID 108754588
N-[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]methanesulfonamide
CID 108781169
5-[2-[(5-benzyl-2,6-dimethylpyrimidin-4-yl)amino]-1,3-thiazol-4-yl]-1,3,3-trimethylindol-2-one
CID 108773283
2-methyl-N-[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]prop-2-enamide
CID 108731032
3-methyl-N-[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]butanamide
CID 108754604
3-bromo-N-[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]propanamide
CID 108731130
3-chloro-N-[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]propanamide
CID 108754688
2-methoxy-4,5-dimethyl-N-[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]benzenesulfonamide
CID 108781161
2-(2-methoxyethoxy)-N-[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]acetamide
CID 108731053
N-[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]naphthalene-1-carboxamide
CID 108754689
4-nitro-N-[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]benzamide
CID 108754607
methyl 4-[(E)-3-oxo-3-[[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]amino]prop-1-enyl]benzoate
CID 108731016

Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-5-[2-[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]-1,3-thiazol-4-yl]indol-2-one?
The IUPAC name of 1,3,3-trimethyl-5-[2-[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]-1,3-thiazol-4-yl]indol-2-one (CID 108773272) is 1,3,3-trimethyl-5-[2-[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]-1,3-thiazol-4-yl]indol-2-one.
What is the SMILES notation for 1,3,3-trimethyl-5-[2-[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]-1,3-thiazol-4-yl]indol-2-one?
The canonical SMILES for 1,3,3-trimethyl-5-[2-[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]-1,3-thiazol-4-yl]indol-2-one is Cc1ccc(-c2cc(Nc3nc(-c4ccc5c(c4)C(C)(C)C(=O)N5C)cs3)nc(C)n2)cc1.
What is the InChIKey of 1,3,3-trimethyl-5-[2-[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]-1,3-thiazol-4-yl]indol-2-one?
The InChIKey is JRRAFSLKCYSWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5OS/c1-15-6-8-17(9-7-15)20-13-23(28-16(2)27-20)30-25-29-21(14-33-25)18-10-11-22-19(12-18)26(3,4)24(32)31(22)5/h6-14H,1-5H3,(H,27,28,29,30).
What are the key properties of 1,3,3-trimethyl-5-[2-[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]-1,3-thiazol-4-yl]indol-2-one?
1,3,3-trimethyl-5-[2-[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]-1,3-thiazol-4-yl]indol-2-one has a molecular weight of 455.59 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trimethyl-5-[2-[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]-1,3-thiazol-4-yl]indol-2-one is sourced from PubChem (CID 108773272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).