1-(3,3-dimethylbutanoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfinylamino]azetidine-3-carboxamide

C27H32N4O4S — CID 130282854

IUPAC1-(3,3-dimethylbutanoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfinylamino]azetidine-3-carboxamide
SMILESCc1cc(COc2ccc(S(=O)NC3(C(N)=O)CN(C(=O)CC(C)(C)C)C3)cc2)c2ccccc2n1
InChIInChI=1S/C27H32N4O4S/c1-18-13-19(22-7-5-6-8-23(22)29-18)15-35-20-9-11-21(12-10-20)36(34)30-27(25(28)33)16-31(17-27)24(32)14-26(2,3)4/h5-13,30H,14-17H2,1-4H3,(H2,28,33)
InChIKeyHVXUZKKNOZCCJZ-UHFFFAOYSA-N
MW508.64 g/mol
LogP3.24
Rot. Bonds8

About 1-(3,3-dimethylbutanoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfinylamino]azetidine-3-carboxamide

1-(3,3-dimethylbutanoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfinylamino]azetidine-3-carboxamide (PubChem CID 130282854) has the molecular formula C27H32N4O4S and a molecular weight of 508.64 g/mol. Its IUPAC name is 1-(3,3-dimethylbutanoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfinylamino]azetidine-3-carboxamide.

Molecular Properties

Compound Name1-(3,3-dimethylbutanoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfinylamino]azetidine-3-carboxamide
PubChem CID130282854
Molecular FormulaC27H32N4O4S
Molecular Weight508.64 g/mol
Exact Mass508.21
IUPAC Name1-(3,3-dimethylbutanoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfinylamino]azetidine-3-carboxamide
SMILESCc1cc(COc2ccc(S(=O)NC3(C(N)=O)CN(C(=O)CC(C)(C)C)C3)cc2)c2ccccc2n1
InChIInChI=1S/C27H32N4O4S/c1-18-13-19(22-7-5-6-8-23(22)29-18)15-35-20-9-11-21(12-10-20)36(34)30-27(25(28)33)16-31(17-27)24(32)14-26(2,3)4/h5-13,30H,14-17H2,1-4H3,(H2,28,33)
InChIKeyHVXUZKKNOZCCJZ-UHFFFAOYSA-N
XLogP3.24
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.64
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(3,3-dimethylbutanoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfinylamino]azetidine-3-carboxamide with MolForge

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Related Compounds

N-hydroxy-1-methyl-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfinylamino]azetidine-3-carboxamide
CID 130293043
ethyl 3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfinylamino]-3-(2-oxoethyl)azetidine-1-carboxylate
CID 130282803
4-[(2-methylquinolin-4-yl)methoxy]benzenesulfinic acid
CID 22032785
4-[(2-methylquinolin-4-yl)methoxy]benzoic acid
CID 22032775
1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxamide
CID 67562723
cis-(1S,2R)-2-methoxycarbonyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylic acid
CID 24800832
(1S,2Z)-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methylidene]cyclopropane-1-carboxamide
CID 163750186
4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-1,4-dicarboxylic acid
CID 90956386
N-hydroxy-2-[1-(2-methoxyacetyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]azetidin-3-yl]acetamide
CID 130274980
2-[[2-amino-2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]acetyl]amino]-N-hydroxy-2-methylpropanamide
CID 22616989
cis-(1R,2S)-1-N-tert-butyl-2-N-hydroxy-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1,2-dicarboxamide
CID 59978422
N-[2-(2,2-dimethylpropanoyl)-6,8,10-trioxo-2,7,9-triazaspiro[4.5]decan-4-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 10311947

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutanoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfinylamino]azetidine-3-carboxamide?
The IUPAC name of 1-(3,3-dimethylbutanoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfinylamino]azetidine-3-carboxamide (CID 130282854) is 1-(3,3-dimethylbutanoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfinylamino]azetidine-3-carboxamide.
What is the SMILES notation for 1-(3,3-dimethylbutanoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfinylamino]azetidine-3-carboxamide?
The canonical SMILES for 1-(3,3-dimethylbutanoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfinylamino]azetidine-3-carboxamide is Cc1cc(COc2ccc(S(=O)NC3(C(N)=O)CN(C(=O)CC(C)(C)C)C3)cc2)c2ccccc2n1.
What is the InChIKey of 1-(3,3-dimethylbutanoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfinylamino]azetidine-3-carboxamide?
The InChIKey is HVXUZKKNOZCCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4S/c1-18-13-19(22-7-5-6-8-23(22)29-18)15-35-20-9-11-21(12-10-20)36(34)30-27(25(28)33)16-31(17-27)24(32)14-26(2,3)4/h5-13,30H,14-17H2,1-4H3,(H2,28,33).
What are the key properties of 1-(3,3-dimethylbutanoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfinylamino]azetidine-3-carboxamide?
1-(3,3-dimethylbutanoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfinylamino]azetidine-3-carboxamide has a molecular weight of 508.64 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutanoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfinylamino]azetidine-3-carboxamide is sourced from PubChem (CID 130282854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).