N-(2-chloro-6-methylphenyl)-2-(3-methylsulfonyl-5-morpholin-4-ylanilino)-1,3-thiazole-5-carboxamide

C22H23ClN4O4S2 — CID 127053595

IUPACN-(2-chloro-6-methylphenyl)-2-(3-methylsulfonyl-5-morpholin-4-ylanilino)-1,3-thiazole-5-carboxamide
SMILESCc1cccc(Cl)c1NC(=O)c1cnc(Nc2cc(N3CCOCC3)cc(S(C)(=O)=O)c2)s1
InChIInChI=1S/C22H23ClN4O4S2/c1-14-4-3-5-18(23)20(14)26-21(28)19-13-24-22(32-19)25-15-10-16(27-6-8-31-9-7-27)12-17(11-15)33(2,29)30/h3-5,10-13H,6-9H2,1-2H3,(H,24,25)(H,26,28)
InChIKeyJWVBEFCCTKVFPM-UHFFFAOYSA-N
MW507.04 g/mol
LogP4.34
Rot. Bonds6

About N-(2-chloro-6-methylphenyl)-2-(3-methylsulfonyl-5-morpholin-4-ylanilino)-1,3-thiazole-5-carboxamide

N-(2-chloro-6-methylphenyl)-2-(3-methylsulfonyl-5-morpholin-4-ylanilino)-1,3-thiazole-5-carboxamide (PubChem CID 127053595) has the molecular formula C22H23ClN4O4S2 and a molecular weight of 507.04 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-(3-methylsulfonyl-5-morpholin-4-ylanilino)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-2-(3-methylsulfonyl-5-morpholin-4-ylanilino)-1,3-thiazole-5-carboxamide
PubChem CID127053595
Molecular FormulaC22H23ClN4O4S2
Molecular Weight507.04 g/mol
Exact Mass506.08
IUPAC NameN-(2-chloro-6-methylphenyl)-2-(3-methylsulfonyl-5-morpholin-4-ylanilino)-1,3-thiazole-5-carboxamide
SMILESCc1cccc(Cl)c1NC(=O)c1cnc(Nc2cc(N3CCOCC3)cc(S(C)(=O)=O)c2)s1
InChIInChI=1S/C22H23ClN4O4S2/c1-14-4-3-5-18(23)20(14)26-21(28)19-13-24-22(32-19)25-15-10-16(27-6-8-31-9-7-27)12-17(11-15)33(2,29)30/h3-5,10-13H,6-9H2,1-2H3,(H,24,25)(H,26,28)
InChIKeyJWVBEFCCTKVFPM-UHFFFAOYSA-N
XLogP4.34
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.04
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-chloro-6-methylphenyl)-2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide
CID 11269410
N-(2-chloro-6-methylphenyl)-2-[(2-methyl-6-piperazin-4-id-1-ylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide;vanadium
CID 172602783
N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 75989634
2-[[6-(4-acetylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide
CID 142458527
N-(4-morpholin-4-ylphenyl)-2-(pyridin-4-ylamino)-1,3-thiazole-5-carboxamide
CID 117084517
N-(2-chloro-6-methylphenyl)-2-[(2-methyl-6-propylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide
CID 167200469
N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(methylideneamino)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 143223112
N-(2-chloro-6-methylphenyl)-2-(methylamino)-1,3-thiazole-5-carboxamide;propane
CID 144756148
N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 53312307
N-(2-chloro-6-methylphenyl)-2-[[2-hydrazinyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 131989212
N-(2-chloro-6-methylphenyl)-2-[[6-[4-(ethenylsulfonylamino)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 131989261
N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 25166573

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-(3-methylsulfonyl-5-morpholin-4-ylanilino)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(2-chloro-6-methylphenyl)-2-(3-methylsulfonyl-5-morpholin-4-ylanilino)-1,3-thiazole-5-carboxamide (CID 127053595) is N-(2-chloro-6-methylphenyl)-2-(3-methylsulfonyl-5-morpholin-4-ylanilino)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-(3-methylsulfonyl-5-morpholin-4-ylanilino)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-(3-methylsulfonyl-5-morpholin-4-ylanilino)-1,3-thiazole-5-carboxamide is Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cc(N3CCOCC3)cc(S(C)(=O)=O)c2)s1.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-(3-methylsulfonyl-5-morpholin-4-ylanilino)-1,3-thiazole-5-carboxamide?
The InChIKey is JWVBEFCCTKVFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O4S2/c1-14-4-3-5-18(23)20(14)26-21(28)19-13-24-22(32-19)25-15-10-16(27-6-8-31-9-7-27)12-17(11-15)33(2,29)30/h3-5,10-13H,6-9H2,1-2H3,(H,24,25)(H,26,28).
What are the key properties of N-(2-chloro-6-methylphenyl)-2-(3-methylsulfonyl-5-morpholin-4-ylanilino)-1,3-thiazole-5-carboxamide?
N-(2-chloro-6-methylphenyl)-2-(3-methylsulfonyl-5-morpholin-4-ylanilino)-1,3-thiazole-5-carboxamide has a molecular weight of 507.04 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-2-(3-methylsulfonyl-5-morpholin-4-ylanilino)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 127053595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).