1-[4-[4-(3,5-dimethylphenyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]azetidine-2-carbaldehyde

C24H29N3O4S — CID 174672949

IUPAC1-[4-[4-(3,5-dimethylphenyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]azetidine-2-carbaldehyde
SMILESCc1cc(C)cc(N2CCN(C(=O)c3ccc(N4CCC4C=O)cc3S(C)(=O)=O)CC2)c1
InChIInChI=1S/C24H29N3O4S/c1-17-12-18(2)14-21(13-17)25-8-10-26(11-9-25)24(29)22-5-4-19(15-23(22)32(3,30)31)27-7-6-20(27)16-28/h4-5,12-16,20H,6-11H2,1-3H3
InChIKeyCZGMNIXCSLKAIL-UHFFFAOYSA-N
MW455.58 g/mol
LogP2.45
Rot. Bonds5

About 1-[4-[4-(3,5-dimethylphenyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]azetidine-2-carbaldehyde

1-[4-[4-(3,5-dimethylphenyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]azetidine-2-carbaldehyde (PubChem CID 174672949) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is 1-[4-[4-(3,5-dimethylphenyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]azetidine-2-carbaldehyde.

Molecular Properties

Compound Name1-[4-[4-(3,5-dimethylphenyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]azetidine-2-carbaldehyde
PubChem CID174672949
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC Name1-[4-[4-(3,5-dimethylphenyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]azetidine-2-carbaldehyde
SMILESCc1cc(C)cc(N2CCN(C(=O)c3ccc(N4CCC4C=O)cc3S(C)(=O)=O)CC2)c1
InChIInChI=1S/C24H29N3O4S/c1-17-12-18(2)14-21(13-17)25-8-10-26(11-9-25)24(29)22-5-4-19(15-23(22)32(3,30)31)27-7-6-20(27)16-28/h4-5,12-16,20H,6-11H2,1-3H3
InChIKeyCZGMNIXCSLKAIL-UHFFFAOYSA-N
XLogP2.45
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(hydroxymethyl)-3-[4-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-3-methylsulfonylphenyl]-1,3-oxazolidin-2-one
CID 67382032
(4R)-4-(hydroxymethyl)-3-[4-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-3-methylsulfonylphenyl]-1,3-oxazolidin-2-one
CID 67382025
3-[4-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-3-methylsulfonylphenyl]-1,3-oxazolidin-2-one
CID 67381086
3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]-4-propyl-1,3-oxazolidin-2-one
CID 77275896
[4-(4-ethyl-3,5-dimethylphenyl)piperazin-1-yl]-(2-methyl-5-methylsulfonylphenyl)methanone
CID 59822763
1-[4-(3,5-dimethylphenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 113075589
(4R)-4-(methoxymethyl)-3-[3-methylsulfonyl-4-[4-(3,5,6-trimethyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]-1,3-oxazolidin-2-one;hydrochloride
CID 67380997
N-[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]acetamide
CID 71253064
(4R)-3-[4-[4-(3,5-dicyclopropyl-2-pyridinyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]-4-ethyl-1,3-oxazolidin-2-one
CID 67381179
[4-(3,5-dimethylphenyl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 113075595
[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 69291158
[4-(2,4-dimethylphenyl)-4-oxidopiperazin-4-ium-1-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylsulfonylphenyl]methanone;[4-(2,4-dimethylphenyl)piperazin-1-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylsulfonylphenyl]methanone
CID 89404998

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3,5-dimethylphenyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]azetidine-2-carbaldehyde?
The IUPAC name of 1-[4-[4-(3,5-dimethylphenyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]azetidine-2-carbaldehyde (CID 174672949) is 1-[4-[4-(3,5-dimethylphenyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]azetidine-2-carbaldehyde.
What is the SMILES notation for 1-[4-[4-(3,5-dimethylphenyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]azetidine-2-carbaldehyde?
The canonical SMILES for 1-[4-[4-(3,5-dimethylphenyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]azetidine-2-carbaldehyde is Cc1cc(C)cc(N2CCN(C(=O)c3ccc(N4CCC4C=O)cc3S(C)(=O)=O)CC2)c1.
What is the InChIKey of 1-[4-[4-(3,5-dimethylphenyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]azetidine-2-carbaldehyde?
The InChIKey is CZGMNIXCSLKAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-17-12-18(2)14-21(13-17)25-8-10-26(11-9-25)24(29)22-5-4-19(15-23(22)32(3,30)31)27-7-6-20(27)16-28/h4-5,12-16,20H,6-11H2,1-3H3.
What are the key properties of 1-[4-[4-(3,5-dimethylphenyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]azetidine-2-carbaldehyde?
1-[4-[4-(3,5-dimethylphenyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]azetidine-2-carbaldehyde has a molecular weight of 455.58 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3,5-dimethylphenyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]azetidine-2-carbaldehyde is sourced from PubChem (CID 174672949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).