2-[[(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylsulfanyl]-N-(4-oxo-2-propan-2-ylquinazolin-3-yl)propanamide

C24H33N3O2S — CID 68751142

IUPAC2-[[(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylsulfanyl]-N-(4-oxo-2-propan-2-ylquinazolin-3-yl)propanamide
SMILESCC(SC[C@@H]1CC[C@H]2C[C@H]1C2(C)C)C(=O)Nn1c(C(C)C)nc2ccccc2c1=O
InChIInChI=1S/C24H33N3O2S/c1-14(2)21-25-20-9-7-6-8-18(20)23(29)27(21)26-22(28)15(3)30-13-16-10-11-17-12-19(16)24(17,4)5/h6-9,14-17,19H,10-13H2,1-5H3,(H,26,28)/t15?,16-,17-,19+/m0/s1
InChIKeyMFUZWHKAEWAKFU-OSCZMGMTSA-N
MW427.61 g/mol
LogP4.78
Rot. Bonds6

About 2-[[(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylsulfanyl]-N-(4-oxo-2-propan-2-ylquinazolin-3-yl)propanamide

2-[[(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylsulfanyl]-N-(4-oxo-2-propan-2-ylquinazolin-3-yl)propanamide (PubChem CID 68751142) has the molecular formula C24H33N3O2S and a molecular weight of 427.61 g/mol. Its IUPAC name is 2-[[(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylsulfanyl]-N-(4-oxo-2-propan-2-ylquinazolin-3-yl)propanamide.

Molecular Properties

Compound Name2-[[(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylsulfanyl]-N-(4-oxo-2-propan-2-ylquinazolin-3-yl)propanamide
PubChem CID68751142
Molecular FormulaC24H33N3O2S
Molecular Weight427.61 g/mol
Exact Mass427.23
IUPAC Name2-[[(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylsulfanyl]-N-(4-oxo-2-propan-2-ylquinazolin-3-yl)propanamide
SMILESCC(SC[C@@H]1CC[C@H]2C[C@H]1C2(C)C)C(=O)Nn1c(C(C)C)nc2ccccc2c1=O
InChIInChI=1S/C24H33N3O2S/c1-14(2)21-25-20-9-7-6-8-18(20)23(29)27(21)26-22(28)15(3)30-13-16-10-11-17-12-19(16)24(17,4)5/h6-9,14-17,19H,10-13H2,1-5H3,(H,26,28)/t15?,16-,17-,19+/m0/s1
InChIKeyMFUZWHKAEWAKFU-OSCZMGMTSA-N
XLogP4.78
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.61
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylsulfanyl]-N-(4-oxo-2-propan-2-ylquinazolin-3-yl)propanamide with MolForge

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Related Compounds

2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-N-(2-ethyl-4-oxoquinazolin-3-yl)acetamide
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N-(4-oxo-2-propan-2-ylquinazolin-3-yl)-2-phenylcyclopropane-1-carboxamide
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2-(4-chlorophenyl)-N-(4-oxo-2-propan-2-ylquinazolin-3-yl)propanamide
CID 16723037
(2S)-2-fluoro-N-(4-oxo-2-propan-2-ylquinazolin-3-yl)-2-phenylpropanamide
CID 16723151
N-[2-[1-(1-hydroxycyclopentyl)ethyl]-4-oxoquinazolin-3-yl]acetamide
CID 10829136
N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-methoxyquinoline-2-carboxamide
CID 134793904
N-[2-[(1S)-1-hydroxy-2-methylpropyl]-4-oxoquinazolin-3-yl]acetamide
CID 10912745
3-(4-oxo-2-propan-2-ylquinazolin-3-yl)-2-propan-2-ylquinazolin-4-one
CID 86167686
2-(1-hydroxycyclohexyl)-N-[2-[1-(1-hydroxycyclohexyl)propyl]-4-oxoquinazolin-3-yl]acetamide
CID 10599286
2-cyclopentyl-N-(2-ethyl-4-oxoquinazolin-3-yl)acetamide
CID 24823326
(2R)-2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopropylpropanamide
CID 7227448
(2S)-N-cyclopropyl-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylsulfanyl]-N-(4-oxo-2-propan-2-ylquinazolin-3-yl)propanamide?
The IUPAC name of 2-[[(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylsulfanyl]-N-(4-oxo-2-propan-2-ylquinazolin-3-yl)propanamide (CID 68751142) is 2-[[(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylsulfanyl]-N-(4-oxo-2-propan-2-ylquinazolin-3-yl)propanamide.
What is the SMILES notation for 2-[[(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylsulfanyl]-N-(4-oxo-2-propan-2-ylquinazolin-3-yl)propanamide?
The canonical SMILES for 2-[[(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylsulfanyl]-N-(4-oxo-2-propan-2-ylquinazolin-3-yl)propanamide is CC(SC[C@@H]1CC[C@H]2C[C@H]1C2(C)C)C(=O)Nn1c(C(C)C)nc2ccccc2c1=O.
What is the InChIKey of 2-[[(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylsulfanyl]-N-(4-oxo-2-propan-2-ylquinazolin-3-yl)propanamide?
The InChIKey is MFUZWHKAEWAKFU-OSCZMGMTSA-N. The full InChI is InChI=1S/C24H33N3O2S/c1-14(2)21-25-20-9-7-6-8-18(20)23(29)27(21)26-22(28)15(3)30-13-16-10-11-17-12-19(16)24(17,4)5/h6-9,14-17,19H,10-13H2,1-5H3,(H,26,28)/t15?,16-,17-,19+/m0/s1.
What are the key properties of 2-[[(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylsulfanyl]-N-(4-oxo-2-propan-2-ylquinazolin-3-yl)propanamide?
2-[[(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylsulfanyl]-N-(4-oxo-2-propan-2-ylquinazolin-3-yl)propanamide has a molecular weight of 427.61 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylsulfanyl]-N-(4-oxo-2-propan-2-ylquinazolin-3-yl)propanamide is sourced from PubChem (CID 68751142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).