N-[(2S)-1-[4-[3-(1,2-oxazol-5-yl)phenyl]sulfonylpiperazin-1-yl]propan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine

C25H25F3N6O3S — CID 164852538

IUPACN-[(2S)-1-[4-[3-(1,2-oxazol-5-yl)phenyl]sulfonylpiperazin-1-yl]propan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine
SMILESC[C@@H](CN1CCN(S(=O)(=O)c2cccc(-c3ccno3)c2)CC1)Nc1ncnc2c(C(F)(F)F)cccc12
InChIInChI=1S/C25H25F3N6O3S/c1-17(32-24-20-6-3-7-21(25(26,27)28)23(20)29-16-30-24)15-33-10-12-34(13-11-33)38(35,36)19-5-2-4-18(14-19)22-8-9-31-37-22/h2-9,14,16-17H,10-13,15H2,1H3,(H,29,30,32)/t17-/m0/s1
InChIKeyDAGNYYGVQYEAJD-KRWDZBQOSA-N
MW546.58 g/mol
LogP4.11
Rot. Bonds7

About N-[(2S)-1-[4-[3-(1,2-oxazol-5-yl)phenyl]sulfonylpiperazin-1-yl]propan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine

N-[(2S)-1-[4-[3-(1,2-oxazol-5-yl)phenyl]sulfonylpiperazin-1-yl]propan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine (PubChem CID 164852538) has the molecular formula C25H25F3N6O3S and a molecular weight of 546.58 g/mol. Its IUPAC name is N-[(2S)-1-[4-[3-(1,2-oxazol-5-yl)phenyl]sulfonylpiperazin-1-yl]propan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine.

Molecular Properties

Compound NameN-[(2S)-1-[4-[3-(1,2-oxazol-5-yl)phenyl]sulfonylpiperazin-1-yl]propan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine
PubChem CID164852538
Molecular FormulaC25H25F3N6O3S
Molecular Weight546.58 g/mol
Exact Mass546.17
IUPAC NameN-[(2S)-1-[4-[3-(1,2-oxazol-5-yl)phenyl]sulfonylpiperazin-1-yl]propan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine
SMILESC[C@@H](CN1CCN(S(=O)(=O)c2cccc(-c3ccno3)c2)CC1)Nc1ncnc2c(C(F)(F)F)cccc12
InChIInChI=1S/C25H25F3N6O3S/c1-17(32-24-20-6-3-7-21(25(26,27)28)23(20)29-16-30-24)15-33-10-12-34(13-11-33)38(35,36)19-5-2-4-18(14-19)22-8-9-31-37-22/h2-9,14,16-17H,10-13,15H2,1H3,(H,29,30,32)/t17-/m0/s1
InChIKeyDAGNYYGVQYEAJD-KRWDZBQOSA-N
XLogP4.11
TPSA104.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.58
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[1-[4-[3-(1,2-oxazol-5-yl)phenyl]sulfonylpiperazin-1-yl]propan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine
CID 170352880
N-[1-[4-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)phenyl]sulfonylpiperazin-1-yl]propan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine
CID 170352910
8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2S)-1-(4-pyridin-2-ylsulfonylpiperazin-1-yl)propan-2-yl]quinazolin-4-amine
CID 170555457
6-[4-[(2S)-2-[[8-[3-[(dimethylamino)methyl]phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1H-quinoxalin-2-one
CID 171725748
6-[4-[2-[[8-[3-[(dimethylamino)methyl]phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1H-quinoxalin-2-one
CID 174240588
6-[4-[(2S)-2-[[8-(2,4-dimethyl-1,3-thiazol-5-yl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one
CID 170555525
5-[4-[2-[[8-[3-[(dimethylamino)methyl]phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1,3-dihydroindol-2-one
CID 174187371
1-[5-[4-[2-[[8-(6-methyl-3-pyridinyl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 174240547
N-[1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]propan-2-yl]-7-pyridin-3-ylthieno[3,2-d]pyrimidin-4-amine
CID 174200262
N-[1-(2-chlorophenyl)propan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine
CID 167746923
[5-[4-[2-[[8-[1-[2-(dimethylamino)ethyl]-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamic acid
CID 174187506
methyl N-[4-methyl-5-[4-[2-[[8-[3-(4-methylpiperazin-1-yl)phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]carbamate
CID 174240513

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[3-(1,2-oxazol-5-yl)phenyl]sulfonylpiperazin-1-yl]propan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine?
The IUPAC name of N-[(2S)-1-[4-[3-(1,2-oxazol-5-yl)phenyl]sulfonylpiperazin-1-yl]propan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine (CID 164852538) is N-[(2S)-1-[4-[3-(1,2-oxazol-5-yl)phenyl]sulfonylpiperazin-1-yl]propan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine.
What is the SMILES notation for N-[(2S)-1-[4-[3-(1,2-oxazol-5-yl)phenyl]sulfonylpiperazin-1-yl]propan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine?
The canonical SMILES for N-[(2S)-1-[4-[3-(1,2-oxazol-5-yl)phenyl]sulfonylpiperazin-1-yl]propan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine is C[C@@H](CN1CCN(S(=O)(=O)c2cccc(-c3ccno3)c2)CC1)Nc1ncnc2c(C(F)(F)F)cccc12.
What is the InChIKey of N-[(2S)-1-[4-[3-(1,2-oxazol-5-yl)phenyl]sulfonylpiperazin-1-yl]propan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine?
The InChIKey is DAGNYYGVQYEAJD-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H25F3N6O3S/c1-17(32-24-20-6-3-7-21(25(26,27)28)23(20)29-16-30-24)15-33-10-12-34(13-11-33)38(35,36)19-5-2-4-18(14-19)22-8-9-31-37-22/h2-9,14,16-17H,10-13,15H2,1H3,(H,29,30,32)/t17-/m0/s1.
What are the key properties of N-[(2S)-1-[4-[3-(1,2-oxazol-5-yl)phenyl]sulfonylpiperazin-1-yl]propan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine?
N-[(2S)-1-[4-[3-(1,2-oxazol-5-yl)phenyl]sulfonylpiperazin-1-yl]propan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine has a molecular weight of 546.58 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-[3-(1,2-oxazol-5-yl)phenyl]sulfonylpiperazin-1-yl]propan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine is sourced from PubChem (CID 164852538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).