N-(2-chloro-5-nitrophenyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropanamide

C22H22ClN5O4S — CID 55490611

IUPACN-(2-chloro-5-nitrophenyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropanamide
SMILESCC(Sc1nc(CN2CCOCC2)nc2ccccc12)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C22H22ClN5O4S/c1-14(21(29)25-19-12-15(28(30)31)6-7-17(19)23)33-22-16-4-2-3-5-18(16)24-20(26-22)13-27-8-10-32-11-9-27/h2-7,12,14H,8-11,13H2,1H3,(H,25,29)
InChIKeyBEVYIKXHQVKYFS-UHFFFAOYSA-N
MW487.97 g/mol
LogP4.14
Rot. Bonds7

About N-(2-chloro-5-nitrophenyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropanamide

N-(2-chloro-5-nitrophenyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropanamide (PubChem CID 55490611) has the molecular formula C22H22ClN5O4S and a molecular weight of 487.97 g/mol. Its IUPAC name is N-(2-chloro-5-nitrophenyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(2-chloro-5-nitrophenyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropanamide
PubChem CID55490611
Molecular FormulaC22H22ClN5O4S
Molecular Weight487.97 g/mol
Exact Mass487.11
IUPAC NameN-(2-chloro-5-nitrophenyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropanamide
SMILESCC(Sc1nc(CN2CCOCC2)nc2ccccc12)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C22H22ClN5O4S/c1-14(21(29)25-19-12-15(28(30)31)6-7-17(19)23)33-22-16-4-2-3-5-18(16)24-20(26-22)13-27-8-10-32-11-9-27/h2-7,12,14H,8-11,13H2,1H3,(H,25,29)
InChIKeyBEVYIKXHQVKYFS-UHFFFAOYSA-N
XLogP4.14
TPSA110.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.97
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanyl-N-pyrimidin-2-ylpropanamide
CID 55497939
(2S)-N-(4-methylphenyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropanamide
CID 30239510
N-[2-(difluoromethoxy)phenyl]-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropanamide
CID 24585275
N-(3-fluoro-4-methylphenyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropanamide
CID 24585269
1-(4-chlorophenyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropan-1-one
CID 16581408
N-[(4-fluorophenyl)methyl]-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropanamide
CID 46687739
N-(cyclohexylmethyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropanamide
CID 46679027
N-(2-chloro-5-nitrophenyl)-2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanylpropanamide
CID 24528488
(2S)-N-(2-chloro-5-nitrophenyl)-2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2081616
N-(4-methylphenyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanyl-2-phenylacetamide
CID 46678835
(2R)-N-(2-chloro-4-nitrophenyl)-2-quinazolin-4-ylsulfanylpropanamide
CID 7715762
(2R)-1-(4-benzylpiperidin-1-yl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropan-1-one
CID 30091571

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-nitrophenyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropanamide?
The IUPAC name of N-(2-chloro-5-nitrophenyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropanamide (CID 55490611) is N-(2-chloro-5-nitrophenyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropanamide.
What is the SMILES notation for N-(2-chloro-5-nitrophenyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropanamide?
The canonical SMILES for N-(2-chloro-5-nitrophenyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropanamide is CC(Sc1nc(CN2CCOCC2)nc2ccccc12)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of N-(2-chloro-5-nitrophenyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropanamide?
The InChIKey is BEVYIKXHQVKYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O4S/c1-14(21(29)25-19-12-15(28(30)31)6-7-17(19)23)33-22-16-4-2-3-5-18(16)24-20(26-22)13-27-8-10-32-11-9-27/h2-7,12,14H,8-11,13H2,1H3,(H,25,29).
What are the key properties of N-(2-chloro-5-nitrophenyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropanamide?
N-(2-chloro-5-nitrophenyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropanamide has a molecular weight of 487.97 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-nitrophenyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropanamide is sourced from PubChem (CID 55490611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).