N-[2-[[4-[6-(6-methylpyrimidin-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylindole-3-carboxamide

C25H21N7O4S2 — CID 167017587

IUPACN-[2-[[4-[6-(6-methylpyrimidin-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylindole-3-carboxamide
SMILESCc1cc(-c2cccc(-c3csc(NC(=O)CNC(=O)c4cn(S(C)(=O)=O)c5ccccc45)n3)n2)ncn1
InChIInChI=1S/C25H21N7O4S2/c1-15-10-20(28-14-27-15)18-7-5-8-19(29-18)21-13-37-25(30-21)31-23(33)11-26-24(34)17-12-32(38(2,35)36)22-9-4-3-6-16(17)22/h3-10,12-14H,11H2,1-2H3,(H,26,34)(H,30,31,33)
InChIKeyIEWPBIPXILHJCU-UHFFFAOYSA-N
MW547.62 g/mol
LogP3.10
Rot. Bonds7

About N-[2-[[4-[6-(6-methylpyrimidin-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylindole-3-carboxamide

N-[2-[[4-[6-(6-methylpyrimidin-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylindole-3-carboxamide (PubChem CID 167017587) has the molecular formula C25H21N7O4S2 and a molecular weight of 547.62 g/mol. Its IUPAC name is N-[2-[[4-[6-(6-methylpyrimidin-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylindole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-[6-(6-methylpyrimidin-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylindole-3-carboxamide
PubChem CID167017587
Molecular FormulaC25H21N7O4S2
Molecular Weight547.62 g/mol
Exact Mass547.11
IUPAC NameN-[2-[[4-[6-(6-methylpyrimidin-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylindole-3-carboxamide
SMILESCc1cc(-c2cccc(-c3csc(NC(=O)CNC(=O)c4cn(S(C)(=O)=O)c5ccccc45)n3)n2)ncn1
InChIInChI=1S/C25H21N7O4S2/c1-15-10-20(28-14-27-15)18-7-5-8-19(29-18)21-13-37-25(30-21)31-23(33)11-26-24(34)17-12-32(38(2,35)36)22-9-4-3-6-16(17)22/h3-10,12-14H,11H2,1-2H3,(H,26,34)(H,30,31,33)
InChIKeyIEWPBIPXILHJCU-UHFFFAOYSA-N
XLogP3.10
TPSA148.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.62
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[2-[[4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-propan-2-ylsulfonylindole-3-carboxamide
CID 167017546
N-[2-[[4-[6-(2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide
CID 155026564
N-[2-[[4-[6-[(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl]-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide
CID 155037565
ethane;N-[2-[[4-(3-fluoro-5-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-propan-2-ylsulfanylindole-3-carboxamide;1-propoxypropane
CID 154666804
3-methyl-N-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]benzamide
CID 18267450
N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-2-naphthalen-1-ylacetamide
CID 51185664
1-methyl-N-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]pyrrole-3-carboxamide
CID 154667811
5-bromo-N-[2-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl]furan-2-carboxamide
CID 60589558
N-[2-[[4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide
CID 155037029
N-[4-[2-(naphthalene-1-carbonylamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]naphthalene-1-carboxamide
CID 5066416
N-[2-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide
CID 99148440
2-(4-methylindol-1-yl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)acetamide
CID 53370994

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[6-(6-methylpyrimidin-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylindole-3-carboxamide?
The IUPAC name of N-[2-[[4-[6-(6-methylpyrimidin-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylindole-3-carboxamide (CID 167017587) is N-[2-[[4-[6-(6-methylpyrimidin-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylindole-3-carboxamide.
What is the SMILES notation for N-[2-[[4-[6-(6-methylpyrimidin-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylindole-3-carboxamide?
The canonical SMILES for N-[2-[[4-[6-(6-methylpyrimidin-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylindole-3-carboxamide is Cc1cc(-c2cccc(-c3csc(NC(=O)CNC(=O)c4cn(S(C)(=O)=O)c5ccccc45)n3)n2)ncn1.
What is the InChIKey of N-[2-[[4-[6-(6-methylpyrimidin-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylindole-3-carboxamide?
The InChIKey is IEWPBIPXILHJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N7O4S2/c1-15-10-20(28-14-27-15)18-7-5-8-19(29-18)21-13-37-25(30-21)31-23(33)11-26-24(34)17-12-32(38(2,35)36)22-9-4-3-6-16(17)22/h3-10,12-14H,11H2,1-2H3,(H,26,34)(H,30,31,33).
What are the key properties of N-[2-[[4-[6-(6-methylpyrimidin-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylindole-3-carboxamide?
N-[2-[[4-[6-(6-methylpyrimidin-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylindole-3-carboxamide has a molecular weight of 547.62 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[6-(6-methylpyrimidin-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylindole-3-carboxamide is sourced from PubChem (CID 167017587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).