N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide

C22H21N5O2 — CID 135566844

IUPACN-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
SMILESC[C@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C22H21N5O2/c1-15(16-6-8-17(9-7-16)27-13-12-23-14-27)24-21(28)11-10-20-25-19-5-3-2-4-18(19)22(29)26-20/h2-9,12-15H,10-11H2,1H3,(H,24,28)(H,25,26,29)/t15-/m0/s1
InChIKeyCXFUNVLSNZEBDZ-HNNXBMFYSA-N
MW387.44 g/mol
LogP2.92
Rot. Bonds6

About N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide

N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide (PubChem CID 135566844) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
PubChem CID135566844
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC NameN-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
SMILESC[C@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C22H21N5O2/c1-15(16-6-8-17(9-7-16)27-13-12-23-14-27)24-21(28)11-10-20-25-19-5-3-2-4-18(19)22(29)26-20/h2-9,12-15H,10-11H2,1H3,(H,24,28)(H,25,26,29)/t15-/m0/s1
InChIKeyCXFUNVLSNZEBDZ-HNNXBMFYSA-N
XLogP2.92
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide?
The IUPAC name of N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide (CID 135566844) is N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide.
What is the SMILES notation for N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide?
The canonical SMILES for N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide is C[C@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccc(-n2ccnc2)cc1.
What is the InChIKey of N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide?
The InChIKey is CXFUNVLSNZEBDZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-15(16-6-8-17(9-7-16)27-13-12-23-14-27)24-21(28)11-10-20-25-19-5-3-2-4-18(19)22(29)26-20/h2-9,12-15H,10-11H2,1H3,(H,24,28)(H,25,26,29)/t15-/m0/s1.
What are the key properties of N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide?
N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide has a molecular weight of 387.44 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide is sourced from PubChem (CID 135566844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).