N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methylquinazolin-6-yl]-2-[4-[(trifluoro-λ4-sulfanyl)methoxy]phenoxy]acetamide

C25H30F3N5O3S — CID 140504111

IUPACN-[2-[4-(dimethylamino)piperidin-1-yl]-4-methylquinazolin-6-yl]-2-[4-[(trifluoro-λ4-sulfanyl)methoxy]phenoxy]acetamide
SMILESCc1nc(N2CCC(N(C)C)CC2)nc2ccc(NC(=O)COc3ccc(OCS(F)(F)F)cc3)cc12
InChIInChI=1S/C25H30F3N5O3S/c1-17-22-14-18(4-9-23(22)31-25(29-17)33-12-10-19(11-13-33)32(2)3)30-24(34)15-35-20-5-7-21(8-6-20)36-16-37(26,27)28/h4-9,14,19H,10-13,15-16H2,1-3H3,(H,30,34)
InChIKeyWEUIPYZMAMIJSI-UHFFFAOYSA-N
MW537.61 g/mol
LogP5.28
Rot. Bonds9

About N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methylquinazolin-6-yl]-2-[4-[(trifluoro-λ4-sulfanyl)methoxy]phenoxy]acetamide

N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methylquinazolin-6-yl]-2-[4-[(trifluoro-λ4-sulfanyl)methoxy]phenoxy]acetamide (PubChem CID 140504111) has the molecular formula C25H30F3N5O3S and a molecular weight of 537.61 g/mol. Its IUPAC name is N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methylquinazolin-6-yl]-2-[4-[(trifluoro-λ4-sulfanyl)methoxy]phenoxy]acetamide.

Molecular Properties

Compound NameN-[2-[4-(dimethylamino)piperidin-1-yl]-4-methylquinazolin-6-yl]-2-[4-[(trifluoro-λ4-sulfanyl)methoxy]phenoxy]acetamide
PubChem CID140504111
Molecular FormulaC25H30F3N5O3S
Molecular Weight537.61 g/mol
Exact Mass537.20
IUPAC NameN-[2-[4-(dimethylamino)piperidin-1-yl]-4-methylquinazolin-6-yl]-2-[4-[(trifluoro-λ4-sulfanyl)methoxy]phenoxy]acetamide
SMILESCc1nc(N2CCC(N(C)C)CC2)nc2ccc(NC(=O)COc3ccc(OCS(F)(F)F)cc3)cc12
InChIInChI=1S/C25H30F3N5O3S/c1-17-22-14-18(4-9-23(22)31-25(29-17)33-12-10-19(11-13-33)32(2)3)30-24(34)15-35-20-5-7-21(8-6-20)36-16-37(26,27)28/h4-9,14,19H,10-13,15-16H2,1-3H3,(H,30,34)
InChIKeyWEUIPYZMAMIJSI-UHFFFAOYSA-N
XLogP5.28
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.61
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-methyl-2-(4-piperidin-1-ylpiperidin-1-yl)quinazolin-6-yl]-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 11713436
N-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-methylquinazolin-6-yl]-2-(4-methylphenoxy)acetamide
CID 11712289
[bis(fluorosulfanyl)-[4-[2-[[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-6-yl]amino]-2-oxoethoxy]phenoxy]methyl] thiohypofluorite
CID 87909145
N-[4-methyl-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-6-yl]-2-[4-(trifluoromethyl)phenoxy]acetamide;N-[4-methyl-2-(4-methylpiperazin-1-yl)quinazolin-6-yl]-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 87952789
2-(2-chloro-4-methylphenoxy)-N-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methylquinazolin-6-yl]acetamide;2-(2-chloro-4-methylphenoxy)-N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methylquinazolin-6-yl]acetamide
CID 87953115
N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-6-yl]-3-[4-(sulfanylmethoxy)phenyl]propanamide
CID 87909169
N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]-3-[4-[(trifluoro-λ4-sulfanyl)methoxy]phenyl]propanamide
CID 140504102
N-(4-methyl-2-piperidin-1-ylquinolin-6-yl)-2-[4-(trifluoromethoxy)phenoxy]acetamide
CID 11705240
[bis(fluorosulfanyl)-[4-[2-[[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]amino]-2-oxoethoxy]phenoxy]methyl] thiohypofluorite
CID 87909139
N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)-2-(4-methylphenoxy)acetamide
CID 126478908
N-[2-[4-(dimethylamino)phenyl]-4-methylquinolin-6-yl]-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 11155856
2-(3,5-dimethylpiperidin-1-yl)-6-[(2-phenoxyacetyl)amino]quinoline-4-carboxylic acid
CID 46326896

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methylquinazolin-6-yl]-2-[4-[(trifluoro-λ4-sulfanyl)methoxy]phenoxy]acetamide?
The IUPAC name of N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methylquinazolin-6-yl]-2-[4-[(trifluoro-λ4-sulfanyl)methoxy]phenoxy]acetamide (CID 140504111) is N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methylquinazolin-6-yl]-2-[4-[(trifluoro-λ4-sulfanyl)methoxy]phenoxy]acetamide.
What is the SMILES notation for N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methylquinazolin-6-yl]-2-[4-[(trifluoro-λ4-sulfanyl)methoxy]phenoxy]acetamide?
The canonical SMILES for N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methylquinazolin-6-yl]-2-[4-[(trifluoro-λ4-sulfanyl)methoxy]phenoxy]acetamide is Cc1nc(N2CCC(N(C)C)CC2)nc2ccc(NC(=O)COc3ccc(OCS(F)(F)F)cc3)cc12.
What is the InChIKey of N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methylquinazolin-6-yl]-2-[4-[(trifluoro-λ4-sulfanyl)methoxy]phenoxy]acetamide?
The InChIKey is WEUIPYZMAMIJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N5O3S/c1-17-22-14-18(4-9-23(22)31-25(29-17)33-12-10-19(11-13-33)32(2)3)30-24(34)15-35-20-5-7-21(8-6-20)36-16-37(26,27)28/h4-9,14,19H,10-13,15-16H2,1-3H3,(H,30,34).
What are the key properties of N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methylquinazolin-6-yl]-2-[4-[(trifluoro-λ4-sulfanyl)methoxy]phenoxy]acetamide?
N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methylquinazolin-6-yl]-2-[4-[(trifluoro-λ4-sulfanyl)methoxy]phenoxy]acetamide has a molecular weight of 537.61 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methylquinazolin-6-yl]-2-[4-[(trifluoro-λ4-sulfanyl)methoxy]phenoxy]acetamide is sourced from PubChem (CID 140504111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).