[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[3-(cyclopropylmethoxy)-5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoyl]-1,3-thiazolidine-2-carboxylate

C40H46Cl2F2N4O9S2 — CID 123610538

IUPAC[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[3-(cyclopropylmethoxy)-5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoyl]-1,3-thiazolidine-2-carboxylate
SMILESCS(=O)(=O)N(CCN1CCOCC1)c1cc(OCC2CC2)cc(C(=O)N2CCSC2C(=O)OC(Cc2c(Cl)cncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c1
InChIInChI=1S/C40H46Cl2F2N4O9S2/c1-59(51,52)48(9-8-46-10-13-53-14-11-46)29-16-28(17-30(19-29)54-23-25-2-3-25)37(49)47-12-15-58-38(47)39(50)56-35(20-31-32(41)21-45-22-33(31)42)27-6-7-34(57-40(43)44)36(18-27)55-24-26-4-5-26/h6-7,16-19,21-22,25-26,35,38,40H,2-5,8-15,20,23-24H2,1H3
InChIKeyZJWGEQPKPGQZKD-UHFFFAOYSA-N
MW899.86 g/mol
LogP6.71
Rot. Bonds19

About [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[3-(cyclopropylmethoxy)-5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoyl]-1,3-thiazolidine-2-carboxylate

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[3-(cyclopropylmethoxy)-5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoyl]-1,3-thiazolidine-2-carboxylate (PubChem CID 123610538) has the molecular formula C40H46Cl2F2N4O9S2 and a molecular weight of 899.86 g/mol. Its IUPAC name is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[3-(cyclopropylmethoxy)-5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoyl]-1,3-thiazolidine-2-carboxylate.

Molecular Properties

Compound Name[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[3-(cyclopropylmethoxy)-5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoyl]-1,3-thiazolidine-2-carboxylate
PubChem CID123610538
Molecular FormulaC40H46Cl2F2N4O9S2
Molecular Weight899.86 g/mol
Exact Mass898.21
IUPAC Name[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[3-(cyclopropylmethoxy)-5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoyl]-1,3-thiazolidine-2-carboxylate
SMILESCS(=O)(=O)N(CCN1CCOCC1)c1cc(OCC2CC2)cc(C(=O)N2CCSC2C(=O)OC(Cc2c(Cl)cncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c1
InChIInChI=1S/C40H46Cl2F2N4O9S2/c1-59(51,52)48(9-8-46-10-13-53-14-11-46)29-16-28(17-30(19-29)54-23-25-2-3-25)37(49)47-12-15-58-38(47)39(50)56-35(20-31-32(41)21-45-22-33(31)42)27-6-7-34(57-40(43)44)36(18-27)55-24-26-4-5-26/h6-7,16-19,21-22,25-26,35,38,40H,2-5,8-15,20,23-24H2,1H3
InChIKeyZJWGEQPKPGQZKD-UHFFFAOYSA-N
XLogP6.71
TPSA137.04 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.86
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[3-(cyclopropylmethoxy)-5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoyl]-1,3-thiazolidine-2-carboxylate with MolForge

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Related Compounds

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(2-hydroxyethoxy)-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoate
CID 90186922
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(1-methoxyethenyl)-1,3-thiazolidine-2-carboxylate
CID 89285416
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-3-chloro-1,3-thiazolidine-2-carboxylate
CID 118569631
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-3-[2-(oxan-2-yloxy)ethoxy]benzoate
CID 90187295
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[4-(3-morpholin-4-ylpropylsulfonylamino)phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate
CID 122444424
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-(cyclopropylmethoxy)-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoate
CID 140642665
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-methoxy-3-[methylsulfonyl(2-pyrrolidin-1-ylethyl)amino]benzoate
CID 90194481
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-hydroxy-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoate
CID 144638790
3-[[(2R)-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]carbonyl-1,3-thiazolidin-3-yl]sulfonyl]benzoic acid
CID 123629286
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-3-[[3-(dimethylcarbamoyl)phenyl]methyl]-1,3-thiazolidine-2-carboxylate
CID 71174390
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(3-cyano-4-fluorophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate
CID 78021482
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(4-methoxycarbonylphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate
CID 122444522

Frequently Asked Questions

What is the IUPAC name of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[3-(cyclopropylmethoxy)-5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoyl]-1,3-thiazolidine-2-carboxylate?
The IUPAC name of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[3-(cyclopropylmethoxy)-5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoyl]-1,3-thiazolidine-2-carboxylate (CID 123610538) is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[3-(cyclopropylmethoxy)-5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoyl]-1,3-thiazolidine-2-carboxylate.
What is the SMILES notation for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[3-(cyclopropylmethoxy)-5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoyl]-1,3-thiazolidine-2-carboxylate?
The canonical SMILES for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[3-(cyclopropylmethoxy)-5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoyl]-1,3-thiazolidine-2-carboxylate is CS(=O)(=O)N(CCN1CCOCC1)c1cc(OCC2CC2)cc(C(=O)N2CCSC2C(=O)OC(Cc2c(Cl)cncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c1.
What is the InChIKey of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[3-(cyclopropylmethoxy)-5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoyl]-1,3-thiazolidine-2-carboxylate?
The InChIKey is ZJWGEQPKPGQZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46Cl2F2N4O9S2/c1-59(51,52)48(9-8-46-10-13-53-14-11-46)29-16-28(17-30(19-29)54-23-25-2-3-25)37(49)47-12-15-58-38(47)39(50)56-35(20-31-32(41)21-45-22-33(31)42)27-6-7-34(57-40(43)44)36(18-27)55-24-26-4-5-26/h6-7,16-19,21-22,25-26,35,38,40H,2-5,8-15,20,23-24H2,1H3.
What are the key properties of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[3-(cyclopropylmethoxy)-5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoyl]-1,3-thiazolidine-2-carboxylate?
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[3-(cyclopropylmethoxy)-5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoyl]-1,3-thiazolidine-2-carboxylate has a molecular weight of 899.86 g/mol, XLogP of 6.71, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[3-(cyclopropylmethoxy)-5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoyl]-1,3-thiazolidine-2-carboxylate is sourced from PubChem (CID 123610538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).