1-prop-2-enyl-3-[1-[4-(quinolin-8-ylsulfanylamino)benzoyl]azetidin-3-yl]urea

C23H23N5O2S — CID 123360943

IUPAC1-prop-2-enyl-3-[1-[4-(quinolin-8-ylsulfanylamino)benzoyl]azetidin-3-yl]urea
SMILESC=CCNC(=O)NC1CN(C(=O)c2ccc(NSc3cccc4cccnc34)cc2)C1
InChIInChI=1S/C23H23N5O2S/c1-2-12-25-23(30)26-19-14-28(15-19)22(29)17-8-10-18(11-9-17)27-31-20-7-3-5-16-6-4-13-24-21(16)20/h2-11,13,19,27H,1,12,14-15H2,(H2,25,26,30)
InChIKeyTYKNHCUAAOROOV-UHFFFAOYSA-N
MW433.54 g/mol
LogP3.66
Rot. Bonds7

About 1-prop-2-enyl-3-[1-[4-(quinolin-8-ylsulfanylamino)benzoyl]azetidin-3-yl]urea

1-prop-2-enyl-3-[1-[4-(quinolin-8-ylsulfanylamino)benzoyl]azetidin-3-yl]urea (PubChem CID 123360943) has the molecular formula C23H23N5O2S and a molecular weight of 433.54 g/mol. Its IUPAC name is 1-prop-2-enyl-3-[1-[4-(quinolin-8-ylsulfanylamino)benzoyl]azetidin-3-yl]urea.

Molecular Properties

Compound Name1-prop-2-enyl-3-[1-[4-(quinolin-8-ylsulfanylamino)benzoyl]azetidin-3-yl]urea
PubChem CID123360943
Molecular FormulaC23H23N5O2S
Molecular Weight433.54 g/mol
Exact Mass433.16
IUPAC Name1-prop-2-enyl-3-[1-[4-(quinolin-8-ylsulfanylamino)benzoyl]azetidin-3-yl]urea
SMILESC=CCNC(=O)NC1CN(C(=O)c2ccc(NSc3cccc4cccnc34)cc2)C1
InChIInChI=1S/C23H23N5O2S/c1-2-12-25-23(30)26-19-14-28(15-19)22(29)17-8-10-18(11-9-17)27-31-20-7-3-5-16-6-4-13-24-21(16)20/h2-11,13,19,27H,1,12,14-15H2,(H2,25,26,30)
InChIKeyTYKNHCUAAOROOV-UHFFFAOYSA-N
XLogP3.66
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(pyridine-4-carbonyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 134545155
piperazin-1-yl-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 129042953
[4-(3,3-difluoropropyl)-4-hydroxypiperidin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 146582732
(4-cyclopropyl-4-hydroxypiperidin-1-yl)-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 146582794
[4-hydroxy-4-(2-hydroxyethyl)piperidin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 146582870
[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 129042737
[4-[(2,2-difluorocyclopropyl)methyl]-4-hydroxypiperidin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 146582572
[4-[(2-tert-butylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 146321595
[4-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 134545226
[4-[(5-chloro-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 146321630
[3-(2-methoxyphenoxy)azetidin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 123263850
[4-(3,4-difluorobenzoyl)piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 129042836

Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enyl-3-[1-[4-(quinolin-8-ylsulfanylamino)benzoyl]azetidin-3-yl]urea?
The IUPAC name of 1-prop-2-enyl-3-[1-[4-(quinolin-8-ylsulfanylamino)benzoyl]azetidin-3-yl]urea (CID 123360943) is 1-prop-2-enyl-3-[1-[4-(quinolin-8-ylsulfanylamino)benzoyl]azetidin-3-yl]urea.
What is the SMILES notation for 1-prop-2-enyl-3-[1-[4-(quinolin-8-ylsulfanylamino)benzoyl]azetidin-3-yl]urea?
The canonical SMILES for 1-prop-2-enyl-3-[1-[4-(quinolin-8-ylsulfanylamino)benzoyl]azetidin-3-yl]urea is C=CCNC(=O)NC1CN(C(=O)c2ccc(NSc3cccc4cccnc34)cc2)C1.
What is the InChIKey of 1-prop-2-enyl-3-[1-[4-(quinolin-8-ylsulfanylamino)benzoyl]azetidin-3-yl]urea?
The InChIKey is TYKNHCUAAOROOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2S/c1-2-12-25-23(30)26-19-14-28(15-19)22(29)17-8-10-18(11-9-17)27-31-20-7-3-5-16-6-4-13-24-21(16)20/h2-11,13,19,27H,1,12,14-15H2,(H2,25,26,30).
What are the key properties of 1-prop-2-enyl-3-[1-[4-(quinolin-8-ylsulfanylamino)benzoyl]azetidin-3-yl]urea?
1-prop-2-enyl-3-[1-[4-(quinolin-8-ylsulfanylamino)benzoyl]azetidin-3-yl]urea has a molecular weight of 433.54 g/mol, XLogP of 3.66, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enyl-3-[1-[4-(quinolin-8-ylsulfanylamino)benzoyl]azetidin-3-yl]urea is sourced from PubChem (CID 123360943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).