3-[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl]-5-propan-2-yl-2-sulfanylimidazolidin-4-one

C23H33N5O3S — CID 57277221

IUPAC3-[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl]-5-propan-2-yl-2-sulfanylimidazolidin-4-one
SMILESCOc1cc2ncnc(N3CCC(CCN4C(=O)C(C(C)C)NC4S)CC3)c2cc1OC
InChIInChI=1S/C23H33N5O3S/c1-14(2)20-22(29)28(23(32)26-20)10-7-15-5-8-27(9-6-15)21-16-11-18(30-3)19(31-4)12-17(16)24-13-25-21/h11-15,20,23,26,32H,5-10H2,1-4H3
InChIKeyPLOPEAIQUNWOLE-UHFFFAOYSA-N
MW459.62 g/mol
LogP2.92
Rot. Bonds7

About 3-[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl]-5-propan-2-yl-2-sulfanylimidazolidin-4-one

3-[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl]-5-propan-2-yl-2-sulfanylimidazolidin-4-one (PubChem CID 57277221) has the molecular formula C23H33N5O3S and a molecular weight of 459.62 g/mol. Its IUPAC name is 3-[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl]-5-propan-2-yl-2-sulfanylimidazolidin-4-one.

Molecular Properties

Compound Name3-[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl]-5-propan-2-yl-2-sulfanylimidazolidin-4-one
PubChem CID57277221
Molecular FormulaC23H33N5O3S
Molecular Weight459.62 g/mol
Exact Mass459.23
IUPAC Name3-[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl]-5-propan-2-yl-2-sulfanylimidazolidin-4-one
SMILESCOc1cc2ncnc(N3CCC(CCN4C(=O)C(C(C)C)NC4S)CC3)c2cc1OC
InChIInChI=1S/C23H33N5O3S/c1-14(2)20-22(29)28(23(32)26-20)10-7-15-5-8-27(9-6-15)21-16-11-18(30-3)19(31-4)12-17(16)24-13-25-21/h11-15,20,23,26,32H,5-10H2,1-4H3
InChIKeyPLOPEAIQUNWOLE-UHFFFAOYSA-N
XLogP2.92
TPSA79.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.62
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl]-5-propan-2-yl-2-sulfanylimidazolidin-4-one?
The IUPAC name of 3-[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl]-5-propan-2-yl-2-sulfanylimidazolidin-4-one (CID 57277221) is 3-[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl]-5-propan-2-yl-2-sulfanylimidazolidin-4-one.
What is the SMILES notation for 3-[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl]-5-propan-2-yl-2-sulfanylimidazolidin-4-one?
The canonical SMILES for 3-[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl]-5-propan-2-yl-2-sulfanylimidazolidin-4-one is COc1cc2ncnc(N3CCC(CCN4C(=O)C(C(C)C)NC4S)CC3)c2cc1OC.
What is the InChIKey of 3-[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl]-5-propan-2-yl-2-sulfanylimidazolidin-4-one?
The InChIKey is PLOPEAIQUNWOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O3S/c1-14(2)20-22(29)28(23(32)26-20)10-7-15-5-8-27(9-6-15)21-16-11-18(30-3)19(31-4)12-17(16)24-13-25-21/h11-15,20,23,26,32H,5-10H2,1-4H3.
What are the key properties of 3-[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl]-5-propan-2-yl-2-sulfanylimidazolidin-4-one?
3-[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl]-5-propan-2-yl-2-sulfanylimidazolidin-4-one has a molecular weight of 459.62 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl]-5-propan-2-yl-2-sulfanylimidazolidin-4-one is sourced from PubChem (CID 57277221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).