N-[1-(4-methylphenyl)ethyl]formamide;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile;hydroiodide

C24H36IN5O4S — CID 142545036

IUPACN-[1-(4-methylphenyl)ethyl]formamide;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile;hydroiodide
SMILESCc1ccc(C(C)NC=O)cc1.I.N#CC1CN(S(=O)(=O)N2CCC[C@H](C(=O)N3CCCC3)C2)C1
InChIInChI=1S/C14H22N4O3S.C10H13NO.HI/c15-8-12-9-18(10-12)22(20,21)17-7-3-4-13(11-17)14(19)16-5-1-2-6-16;1-8-3-5-10(6-4-8)9(2)11-7-12;/h12-13H,1-7,9-11H2;3-7,9H,1-2H3,(H,11,12);1H/t13-;;/m0../s1
InChIKeyKZTZICJLZJUJDT-GXKRWWSZSA-N
MW617.55 g/mol
LogP2.44
Rot. Bonds6

About N-[1-(4-methylphenyl)ethyl]formamide;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile;hydroiodide

N-[1-(4-methylphenyl)ethyl]formamide;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile;hydroiodide (PubChem CID 142545036) has the molecular formula C24H36IN5O4S and a molecular weight of 617.55 g/mol. Its IUPAC name is N-[1-(4-methylphenyl)ethyl]formamide;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile;hydroiodide.

Molecular Properties

Compound NameN-[1-(4-methylphenyl)ethyl]formamide;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile;hydroiodide
PubChem CID142545036
Molecular FormulaC24H36IN5O4S
Molecular Weight617.55 g/mol
Exact Mass617.15
IUPAC NameN-[1-(4-methylphenyl)ethyl]formamide;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile;hydroiodide
SMILESCc1ccc(C(C)NC=O)cc1.I.N#CC1CN(S(=O)(=O)N2CCC[C@H](C(=O)N3CCCC3)C2)C1
InChIInChI=1S/C14H22N4O3S.C10H13NO.HI/c15-8-12-9-18(10-12)22(20,21)17-7-3-4-13(11-17)14(19)16-5-1-2-6-16;1-8-3-5-10(6-4-8)9(2)11-7-12;/h12-13H,1-7,9-11H2;3-7,9H,1-2H3,(H,11,12);1H/t13-;;/m0../s1
InChIKeyKZTZICJLZJUJDT-GXKRWWSZSA-N
XLogP2.44
TPSA113.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.55
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-(4-methylphenyl)ethyl]formamide;molecular hydrogen;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile
CID 142544990
(2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(1R)-1-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide
CID 138471389
N-[(4-methoxy-2-methylphenyl)methyl]formamide;molecular hydrogen;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile
CID 142545250
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]formamide;molecular hydrogen;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile
CID 142545164
(2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(2-fluoro-5-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 138466768
(3S)-N-[(1S)-1-(4-methylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 125073136
(1S)-N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]cyclopentane-1-carboxamide
CID 162779722
1-[(3S)-4-methyl-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile
CID 142544966
(3S)-1-[1-(4-methylphenyl)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 81119655
[(3S)-1-(3-cyclobutylazetidin-1-yl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 142545227
(2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(3,4-dimethylphenyl)methyl]pyrrolidine-2-carboxamide
CID 138466748
(4-benzhydrylpiperazin-1-yl)-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 30156942

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylphenyl)ethyl]formamide;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile;hydroiodide?
The IUPAC name of N-[1-(4-methylphenyl)ethyl]formamide;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile;hydroiodide (CID 142545036) is N-[1-(4-methylphenyl)ethyl]formamide;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile;hydroiodide.
What is the SMILES notation for N-[1-(4-methylphenyl)ethyl]formamide;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile;hydroiodide?
The canonical SMILES for N-[1-(4-methylphenyl)ethyl]formamide;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile;hydroiodide is Cc1ccc(C(C)NC=O)cc1.I.N#CC1CN(S(=O)(=O)N2CCC[C@H](C(=O)N3CCCC3)C2)C1.
What is the InChIKey of N-[1-(4-methylphenyl)ethyl]formamide;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile;hydroiodide?
The InChIKey is KZTZICJLZJUJDT-GXKRWWSZSA-N. The full InChI is InChI=1S/C14H22N4O3S.C10H13NO.HI/c15-8-12-9-18(10-12)22(20,21)17-7-3-4-13(11-17)14(19)16-5-1-2-6-16;1-8-3-5-10(6-4-8)9(2)11-7-12;/h12-13H,1-7,9-11H2;3-7,9H,1-2H3,(H,11,12);1H/t13-;;/m0../s1.
What are the key properties of N-[1-(4-methylphenyl)ethyl]formamide;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile;hydroiodide?
N-[1-(4-methylphenyl)ethyl]formamide;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile;hydroiodide has a molecular weight of 617.55 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylphenyl)ethyl]formamide;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile;hydroiodide is sourced from PubChem (CID 142545036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).