(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylpropanamide

C24H24ClN3O4S — CID 2487985

IUPAC(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
SMILESC[C@@H](Sc1nc2cc(Cl)ccc2c(=O)n1C1CCCC1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H24ClN3O4S/c1-14(22(29)26-12-15-6-9-20-21(10-15)32-13-31-20)33-24-27-19-11-16(25)7-8-18(19)23(30)28(24)17-4-2-3-5-17/h6-11,14,17H,2-5,12-13H2,1H3,(H,26,29)/t14-/m1/s1
InChIKeyIBAPNJQCUZKUAD-CQSZACIVSA-N
MW485.99 g/mol
LogP4.69
Rot. Bonds6

About (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylpropanamide

(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylpropanamide (PubChem CID 2487985) has the molecular formula C24H24ClN3O4S and a molecular weight of 485.99 g/mol. Its IUPAC name is (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
PubChem CID2487985
Molecular FormulaC24H24ClN3O4S
Molecular Weight485.99 g/mol
Exact Mass485.12
IUPAC Name(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
SMILESC[C@@H](Sc1nc2cc(Cl)ccc2c(=O)n1C1CCCC1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H24ClN3O4S/c1-14(22(29)26-12-15-6-9-20-21(10-15)32-13-31-20)33-24-27-19-11-16(25)7-8-18(19)23(30)28(24)17-4-2-3-5-17/h6-11,14,17H,2-5,12-13H2,1H3,(H,26,29)/t14-/m1/s1
InChIKeyIBAPNJQCUZKUAD-CQSZACIVSA-N
XLogP4.69
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.99
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 3542610
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2611142
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide
CID 7492482
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 16516680
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 17411916
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanamide
CID 40855718
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropanamide
CID 27047581
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 4566940
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 4814027
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 4822942
(2R)-2-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-cyanophenyl)propanamide
CID 2569981
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2595622

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylpropanamide?
The IUPAC name of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylpropanamide (CID 2487985) is (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylpropanamide.
What is the SMILES notation for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylpropanamide?
The canonical SMILES for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylpropanamide is C[C@@H](Sc1nc2cc(Cl)ccc2c(=O)n1C1CCCC1)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylpropanamide?
The InChIKey is IBAPNJQCUZKUAD-CQSZACIVSA-N. The full InChI is InChI=1S/C24H24ClN3O4S/c1-14(22(29)26-12-15-6-9-20-21(10-15)32-13-31-20)33-24-27-19-11-16(25)7-8-18(19)23(30)28(24)17-4-2-3-5-17/h6-11,14,17H,2-5,12-13H2,1H3,(H,26,29)/t14-/m1/s1.
What are the key properties of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylpropanamide?
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylpropanamide has a molecular weight of 485.99 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylpropanamide is sourced from PubChem (CID 2487985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).