tert-butyl (3S)-4-[2-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-yl]-3-phenylpiperazine-1-carboxylate

C28H30ClN5O3 — CID 140931630

IUPACtert-butyl (3S)-4-[2-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-yl]-3-phenylpiperazine-1-carboxylate
SMILESCc1noc(C)c1-c1ccc2nc(Cl)nc(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3c3ccccc3)c2c1
InChIInChI=1S/C28H30ClN5O3/c1-17-24(18(2)37-32-17)20-11-12-22-21(15-20)25(31-26(29)30-22)34-14-13-33(27(35)36-28(3,4)5)16-23(34)19-9-7-6-8-10-19/h6-12,15,23H,13-14,16H2,1-5H3/t23-/m1/s1
InChIKeyCFCFEMIEJVJUDD-HSZRJFAPSA-N
MW520.03 g/mol
LogP6.35
Rot. Bonds3

About tert-butyl (3S)-4-[2-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-yl]-3-phenylpiperazine-1-carboxylate

tert-butyl (3S)-4-[2-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-yl]-3-phenylpiperazine-1-carboxylate (PubChem CID 140931630) has the molecular formula C28H30ClN5O3 and a molecular weight of 520.03 g/mol. Its IUPAC name is tert-butyl (3S)-4-[2-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-yl]-3-phenylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[2-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-yl]-3-phenylpiperazine-1-carboxylate
PubChem CID140931630
Molecular FormulaC28H30ClN5O3
Molecular Weight520.03 g/mol
Exact Mass519.20
IUPAC Nametert-butyl (3S)-4-[2-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-yl]-3-phenylpiperazine-1-carboxylate
SMILESCc1noc(C)c1-c1ccc2nc(Cl)nc(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3c3ccccc3)c2c1
InChIInChI=1S/C28H30ClN5O3/c1-17-24(18(2)37-32-17)20-11-12-22-21(15-20)25(31-26(29)30-22)34-14-13-33(27(35)36-28(3,4)5)16-23(34)19-9-7-6-8-10-19/h6-12,15,23H,13-14,16H2,1-5H3/t23-/m1/s1
InChIKeyCFCFEMIEJVJUDD-HSZRJFAPSA-N
XLogP6.35
TPSA84.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.03
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(1-methylpyrazol-4-yl)quinazolin-4-yl]-3-phenylmorpholine
CID 129165840
tert-butyl (3S)-3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-benzothiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 170709645
4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-methylsulfonylpiperazin-1-yl)quinazolin-4-yl]-3-phenylmorpholine
CID 129165873
2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-phenylpyrrolidin-1-yl)quinazolin-2-yl]piperazin-1-yl]-N,N-dimethylethanamine
CID 129165841
tert-butyl 3-[2-[[1-(3,4-difluorophenyl)-5-oxopyrrolidine-2-carbonyl]amino]-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]pyrrolidine-1-carboxylate
CID 175251520
tert-butyl 4-oxamoyl-3-phenylpiperazine-1-carboxylate
CID 169115760
tert-butyl 3-oxo-1-phenyl-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate
CID 23121838
(2R)-1-(4,6-dimethylpyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 95731983
tert-butyl (3R)-4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 166595222
(2R)-1-(4-chloro-6-methylpyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 97176306
tert-butyl 4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidine-1-carboxylate
CID 122642090
5-[2-chloro-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-6-yl]-1-methylpyridin-2-one
CID 135361130

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[2-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-yl]-3-phenylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[2-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-yl]-3-phenylpiperazine-1-carboxylate (CID 140931630) is tert-butyl (3S)-4-[2-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-yl]-3-phenylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[2-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-yl]-3-phenylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[2-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-yl]-3-phenylpiperazine-1-carboxylate is Cc1noc(C)c1-c1ccc2nc(Cl)nc(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3c3ccccc3)c2c1.
What is the InChIKey of tert-butyl (3S)-4-[2-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-yl]-3-phenylpiperazine-1-carboxylate?
The InChIKey is CFCFEMIEJVJUDD-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H30ClN5O3/c1-17-24(18(2)37-32-17)20-11-12-22-21(15-20)25(31-26(29)30-22)34-14-13-33(27(35)36-28(3,4)5)16-23(34)19-9-7-6-8-10-19/h6-12,15,23H,13-14,16H2,1-5H3/t23-/m1/s1.
What are the key properties of tert-butyl (3S)-4-[2-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-yl]-3-phenylpiperazine-1-carboxylate?
tert-butyl (3S)-4-[2-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-yl]-3-phenylpiperazine-1-carboxylate has a molecular weight of 520.03 g/mol, XLogP of 6.35, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[2-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-yl]-3-phenylpiperazine-1-carboxylate is sourced from PubChem (CID 140931630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).