N-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxamide

C43H45ClN6O4S — CID 134323700

IUPACN-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxamide
SMILESCc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCCC3)cc2Cl)cccc1-c1cccc(NC(=O)c2ncc(CN3CCC(O)C3)s2)c1C
InChIInChI=1S/C43H45ClN6O4S/c1-28-32(27-54-41-18-40(53-26-31-16-30(19-45)20-46-21-31)33(17-38(41)44)23-49-13-4-3-5-14-49)8-6-9-36(28)37-10-7-11-39(29(37)2)48-42(52)43-47-22-35(55-43)25-50-15-12-34(51)24-50/h6-11,16-18,20-22,34,51H,3-5,12-15,23-27H2,1-2H3,(H,48,52)
InChIKeyWWPPXMJJUDMWAJ-UHFFFAOYSA-N
MW777.39 g/mol
LogP8.31
Rot. Bonds13

About N-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxamide

N-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxamide (PubChem CID 134323700) has the molecular formula C43H45ClN6O4S and a molecular weight of 777.39 g/mol. Its IUPAC name is N-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxamide
PubChem CID134323700
Molecular FormulaC43H45ClN6O4S
Molecular Weight777.39 g/mol
Exact Mass776.29
IUPAC NameN-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxamide
SMILESCc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCCC3)cc2Cl)cccc1-c1cccc(NC(=O)c2ncc(CN3CCC(O)C3)s2)c1C
InChIInChI=1S/C43H45ClN6O4S/c1-28-32(27-54-41-18-40(53-26-31-16-30(19-45)20-46-21-31)33(17-38(41)44)23-49-13-4-3-5-14-49)8-6-9-36(28)37-10-7-11-39(29(37)2)48-42(52)43-47-22-35(55-43)25-50-15-12-34(51)24-50/h6-11,16-18,20-22,34,51H,3-5,12-15,23-27H2,1-2H3,(H,48,52)
InChIKeyWWPPXMJJUDMWAJ-UHFFFAOYSA-N
XLogP8.31
TPSA123.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.39
LogP ≤ 58.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxamide with MolForge

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Related Compounds

3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(3-hydroxypyrrolidin-1-yl)methyl]phenoxy]methyl]-2-methylphenyl]-N-ethyl-2-methylbenzamide
CID 129049805
5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile;formaldehyde;formic acid
CID 142298860
1-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(1-hydroxyethenyl)piperidin-1-yl]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-3-carboxylic acid
CID 134295026
1-[3-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]piperidine-3-carboxylic acid
CID 145296483
[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]boronic acid
CID 142387776
5-[[4-chloro-2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-5-[[3-[3-[4-(3-hydroxypyrrolidin-1-yl)butyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
CID 129020535
5-[[4-chloro-5-[[3-[3-[3-(1,6-diazacycloundec-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile
CID 139502056
5-[[4-chloro-2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-[[3-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3,5-dimethylpyrazol-1-yl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
CID 138687395
5-[[4-chloro-2-[(3-hydroxypyrrolidin-1-yl)methyl]-5-[[3-[4-[(3-hydroxypyrrolidin-1-yl)methyl]-3,5-dimethylpyrazol-1-yl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
CID 138687396
1-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-3-carboxylic acid;ethane;5-(methoxymethyl)pyridine-3-carbonitrile
CID 142298751
5-[[2-[(tert-butylamino)methyl]-4-chloro-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
CID 129019648
5-[[4-chloro-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 174225136

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxamide (CID 134323700) is N-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxamide is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCCC3)cc2Cl)cccc1-c1cccc(NC(=O)c2ncc(CN3CCC(O)C3)s2)c1C.
What is the InChIKey of N-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxamide?
The InChIKey is WWPPXMJJUDMWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45ClN6O4S/c1-28-32(27-54-41-18-40(53-26-31-16-30(19-45)20-46-21-31)33(17-38(41)44)23-49-13-4-3-5-14-49)8-6-9-36(28)37-10-7-11-39(29(37)2)48-42(52)43-47-22-35(55-43)25-50-15-12-34(51)24-50/h6-11,16-18,20-22,34,51H,3-5,12-15,23-27H2,1-2H3,(H,48,52).
What are the key properties of N-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxamide?
N-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxamide has a molecular weight of 777.39 g/mol, XLogP of 8.31, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 134323700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).