(2R)-4-[2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C25H28N4O5S — CID 42157197

IUPAC(2R)-4-[2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(C)OCCCn1c(SCC(=O)N2C[C@H](C(N)=O)Oc3ccccc32)nc2ccccc2c1=O
InChIInChI=1S/C25H28N4O5S/c1-16(2)33-13-7-12-28-24(32)17-8-3-4-9-18(17)27-25(28)35-15-22(30)29-14-21(23(26)31)34-20-11-6-5-10-19(20)29/h3-6,8-11,16,21H,7,12-15H2,1-2H3,(H2,26,31)/t21-/m1/s1
InChIKeyWGCRKMLHMNPWRG-OAQYLSRUSA-N
MW496.59 g/mol
LogP2.58
Rot. Bonds9

About (2R)-4-[2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-[2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 42157197) has the molecular formula C25H28N4O5S and a molecular weight of 496.59 g/mol. Its IUPAC name is (2R)-4-[2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-[2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID42157197
Molecular FormulaC25H28N4O5S
Molecular Weight496.59 g/mol
Exact Mass496.18
IUPAC Name(2R)-4-[2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(C)OCCCn1c(SCC(=O)N2C[C@H](C(N)=O)Oc3ccccc32)nc2ccccc2c1=O
InChIInChI=1S/C25H28N4O5S/c1-16(2)33-13-7-12-28-24(32)17-8-3-4-9-18(17)27-25(28)35-15-22(30)29-14-21(23(26)31)34-20-11-6-5-10-19(20)29/h3-6,8-11,16,21H,7,12-15H2,1-2H3,(H2,26,31)/t21-/m1/s1
InChIKeyWGCRKMLHMNPWRG-OAQYLSRUSA-N
XLogP2.58
TPSA116.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-phenyl-N-propan-2-ylacetamide
CID 16510530
ethyl 1-[2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetyl]piperidine-3-carboxylate
CID 55309223
N-methyl-N-(4-methylcyclohexyl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 42156152
N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 46667718
N-[(1R,2R)-2-methylcyclohexyl]-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 7738221
N-cyclopropyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide
CID 24686290
(2S)-N-carbamoyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide
CID 2488502
N-(2-ethylphenyl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 42156570
2-[(4-chlorophenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 51365582
3-(3-propan-2-yloxypropyl)-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one
CID 55458941
2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 42156695
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 24593536

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-4-[2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 42157197) is (2R)-4-[2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-[2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-4-[2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC(C)OCCCn1c(SCC(=O)N2C[C@H](C(N)=O)Oc3ccccc32)nc2ccccc2c1=O.
What is the InChIKey of (2R)-4-[2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is WGCRKMLHMNPWRG-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H28N4O5S/c1-16(2)33-13-7-12-28-24(32)17-8-3-4-9-18(17)27-25(28)35-15-22(30)29-14-21(23(26)31)34-20-11-6-5-10-19(20)29/h3-6,8-11,16,21H,7,12-15H2,1-2H3,(H2,26,31)/t21-/m1/s1.
What are the key properties of (2R)-4-[2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-4-[2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 496.59 g/mol, XLogP of 2.58, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 42157197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).