2-[5-tert-butyl-2-methoxy-3-[[4-[[2-(pyrrolidine-1-carbonyl)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]anilino]-1,3-thiazole-4-carboxylic acid

C36H36N6O6S — CID 22573882

IUPAC2-[5-tert-butyl-2-methoxy-3-[[4-[[2-(pyrrolidine-1-carbonyl)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]anilino]-1,3-thiazole-4-carboxylic acid
SMILESCOc1c(NC(=O)Nc2ccc(Oc3ccnc(C(=O)N4CCCC4)c3)c3ccccc23)cc(C(C)(C)C)cc1Nc1nc(C(=O)O)cs1
InChIInChI=1S/C36H36N6O6S/c1-36(2,3)21-17-26(31(47-4)27(18-21)40-35-41-29(20-49-35)33(44)45)39-34(46)38-25-11-12-30(24-10-6-5-9-23(24)25)48-22-13-14-37-28(19-22)32(43)42-15-7-8-16-42/h5-6,9-14,17-20H,7-8,15-16H2,1-4H3,(H,40,41)(H,44,45)(H2,38,39,46)
InChIKeyKWVDOIPRAYTQNR-UHFFFAOYSA-N
MW680.79 g/mol
LogP8.11
Rot. Bonds9

About 2-[5-tert-butyl-2-methoxy-3-[[4-[[2-(pyrrolidine-1-carbonyl)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]anilino]-1,3-thiazole-4-carboxylic acid

2-[5-tert-butyl-2-methoxy-3-[[4-[[2-(pyrrolidine-1-carbonyl)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]anilino]-1,3-thiazole-4-carboxylic acid (PubChem CID 22573882) has the molecular formula C36H36N6O6S and a molecular weight of 680.79 g/mol. Its IUPAC name is 2-[5-tert-butyl-2-methoxy-3-[[4-[[2-(pyrrolidine-1-carbonyl)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]anilino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-tert-butyl-2-methoxy-3-[[4-[[2-(pyrrolidine-1-carbonyl)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]anilino]-1,3-thiazole-4-carboxylic acid
PubChem CID22573882
Molecular FormulaC36H36N6O6S
Molecular Weight680.79 g/mol
Exact Mass680.24
IUPAC Name2-[5-tert-butyl-2-methoxy-3-[[4-[[2-(pyrrolidine-1-carbonyl)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]anilino]-1,3-thiazole-4-carboxylic acid
SMILESCOc1c(NC(=O)Nc2ccc(Oc3ccnc(C(=O)N4CCCC4)c3)c3ccccc23)cc(C(C)(C)C)cc1Nc1nc(C(=O)O)cs1
InChIInChI=1S/C36H36N6O6S/c1-36(2,3)21-17-26(31(47-4)27(18-21)40-35-41-29(20-49-35)33(44)45)39-34(46)38-25-11-12-30(24-10-6-5-9-23(24)25)48-22-13-14-37-28(19-22)32(43)42-15-7-8-16-42/h5-6,9-14,17-20H,7-8,15-16H2,1-4H3,(H,40,41)(H,44,45)(H2,38,39,46)
InChIKeyKWVDOIPRAYTQNR-UHFFFAOYSA-N
XLogP8.11
TPSA155.01 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.79
LogP ≤ 58.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[5-tert-butyl-2-methoxy-3-[[4-[[2-(pyrrolidine-1-carbonyl)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]anilino]-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

4-[4-[4-[[5-tert-butyl-2-methoxy-3-(methoxycarbonylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxypyridine-2-carbonyl]-2-ethylpiperazine-1-carboxylic acid
CID 23505894
methyl N-[5-tert-butyl-3-[[4-[[2-(3-ethylpiperazine-1-carbonyl)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamate
CID 20742812
1-(5-tert-butyl-2,3-dimethoxyphenyl)-3-[4-[(2-methoxy-4-pyridinyl)oxy]naphthalen-1-yl]urea
CID 10278706
[5-tert-butyl-3-[[4-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamic acid
CID 23505901
2-[5-tert-butyl-2-methoxy-3-[[4-[[2-(pyrrolidin-1-ylmethyl)-4-pyridinyl]oxy]naphthalen-1-yl]amino]anilino]-1,3-thiazole-4-carbaldehyde;formamide;methoxyethane
CID 142185603
6-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-4-methoxypyridine-3-carboxylic acid
CID 141485466
methyl N-[5-tert-butyl-3-[[4-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamate
CID 20742814
[5-tert-butyl-2-methoxy-3-[[4-[[2-[3-(2-morpholin-4-ylethyl)imidazol-4-yl]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]phenyl]carbamic acid
CID 23505774
3-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxy-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 155396434
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(2-phenoxypyrimidin-4-yl)oxynaphthalen-1-yl]urea
CID 23505793
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-(diethylaminomethyl)-4-pyridinyl]oxy]naphthalen-1-yl]urea
CID 10282601
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-(3-methoxy-5-methylanilino)-4-pyridinyl]oxy]naphthalen-1-yl]urea
CID 145380097

Frequently Asked Questions

What is the IUPAC name of 2-[5-tert-butyl-2-methoxy-3-[[4-[[2-(pyrrolidine-1-carbonyl)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]anilino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[5-tert-butyl-2-methoxy-3-[[4-[[2-(pyrrolidine-1-carbonyl)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]anilino]-1,3-thiazole-4-carboxylic acid (CID 22573882) is 2-[5-tert-butyl-2-methoxy-3-[[4-[[2-(pyrrolidine-1-carbonyl)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]anilino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[5-tert-butyl-2-methoxy-3-[[4-[[2-(pyrrolidine-1-carbonyl)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]anilino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[5-tert-butyl-2-methoxy-3-[[4-[[2-(pyrrolidine-1-carbonyl)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]anilino]-1,3-thiazole-4-carboxylic acid is COc1c(NC(=O)Nc2ccc(Oc3ccnc(C(=O)N4CCCC4)c3)c3ccccc23)cc(C(C)(C)C)cc1Nc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[5-tert-butyl-2-methoxy-3-[[4-[[2-(pyrrolidine-1-carbonyl)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]anilino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is KWVDOIPRAYTQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N6O6S/c1-36(2,3)21-17-26(31(47-4)27(18-21)40-35-41-29(20-49-35)33(44)45)39-34(46)38-25-11-12-30(24-10-6-5-9-23(24)25)48-22-13-14-37-28(19-22)32(43)42-15-7-8-16-42/h5-6,9-14,17-20H,7-8,15-16H2,1-4H3,(H,40,41)(H,44,45)(H2,38,39,46).
What are the key properties of 2-[5-tert-butyl-2-methoxy-3-[[4-[[2-(pyrrolidine-1-carbonyl)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]anilino]-1,3-thiazole-4-carboxylic acid?
2-[5-tert-butyl-2-methoxy-3-[[4-[[2-(pyrrolidine-1-carbonyl)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]anilino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 680.79 g/mol, XLogP of 8.11, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-tert-butyl-2-methoxy-3-[[4-[[2-(pyrrolidine-1-carbonyl)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]anilino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 22573882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).