(2R)-1-(4-benzylpiperidin-1-yl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropan-1-one

C28H34N4O2S — CID 30091571

IUPAC(2R)-1-(4-benzylpiperidin-1-yl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropan-1-one
SMILESC[C@@H](Sc1nc(CN2CCOCC2)nc2ccccc12)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C28H34N4O2S/c1-21(28(33)32-13-11-23(12-14-32)19-22-7-3-2-4-8-22)35-27-24-9-5-6-10-25(24)29-26(30-27)20-31-15-17-34-18-16-31/h2-10,21,23H,11-20H2,1H3/t21-/m1/s1
InChIKeyWNELGIWXOBJOAK-OAQYLSRUSA-N
MW490.67 g/mol
LogP4.42
Rot. Bonds7

About (2R)-1-(4-benzylpiperidin-1-yl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropan-1-one

(2R)-1-(4-benzylpiperidin-1-yl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropan-1-one (PubChem CID 30091571) has the molecular formula C28H34N4O2S and a molecular weight of 490.67 g/mol. Its IUPAC name is (2R)-1-(4-benzylpiperidin-1-yl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-(4-benzylpiperidin-1-yl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropan-1-one
PubChem CID30091571
Molecular FormulaC28H34N4O2S
Molecular Weight490.67 g/mol
Exact Mass490.24
IUPAC Name(2R)-1-(4-benzylpiperidin-1-yl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropan-1-one
SMILESC[C@@H](Sc1nc(CN2CCOCC2)nc2ccccc12)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C28H34N4O2S/c1-21(28(33)32-13-11-23(12-14-32)19-22-7-3-2-4-8-22)35-27-24-9-5-6-10-25(24)29-26(30-27)20-31-15-17-34-18-16-31/h2-10,21,23H,11-20H2,1H3/t21-/m1/s1
InChIKeyWNELGIWXOBJOAK-OAQYLSRUSA-N
XLogP4.42
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.67
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(cyclohexylmethyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropanamide
CID 46679027
2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanyl-N-pyrimidin-2-ylpropanamide
CID 55497939
N-[(4-fluorophenyl)methyl]-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropanamide
CID 46687739
(2S)-N-(4-methylphenyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropanamide
CID 30239510
1-(4-chlorophenyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropan-1-one
CID 16581408
N-[2-(difluoromethoxy)phenyl]-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropanamide
CID 24585275
1-(1H-indol-3-yl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropan-1-one
CID 42929503
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropanamide
CID 30282204
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropanamide
CID 30282196
(2R)-1-(4-benzylpiperidin-1-yl)-2-phenylsulfanylpropan-1-one
CID 2575053
N-(3-fluoro-4-methylphenyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropanamide
CID 24585269
(2S)-1-(4-benzylpiperidin-1-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one
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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-benzylpiperidin-1-yl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropan-1-one?
The IUPAC name of (2R)-1-(4-benzylpiperidin-1-yl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropan-1-one (CID 30091571) is (2R)-1-(4-benzylpiperidin-1-yl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropan-1-one.
What is the SMILES notation for (2R)-1-(4-benzylpiperidin-1-yl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropan-1-one?
The canonical SMILES for (2R)-1-(4-benzylpiperidin-1-yl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropan-1-one is C[C@@H](Sc1nc(CN2CCOCC2)nc2ccccc12)C(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of (2R)-1-(4-benzylpiperidin-1-yl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropan-1-one?
The InChIKey is WNELGIWXOBJOAK-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H34N4O2S/c1-21(28(33)32-13-11-23(12-14-32)19-22-7-3-2-4-8-22)35-27-24-9-5-6-10-25(24)29-26(30-27)20-31-15-17-34-18-16-31/h2-10,21,23H,11-20H2,1H3/t21-/m1/s1.
What are the key properties of (2R)-1-(4-benzylpiperidin-1-yl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropan-1-one?
(2R)-1-(4-benzylpiperidin-1-yl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropan-1-one has a molecular weight of 490.67 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-benzylpiperidin-1-yl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropan-1-one is sourced from PubChem (CID 30091571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).