3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonyl-N-cyclopropyl-N-methylazetidine-1-carboxamide

C20H26N4O3S — CID 146373145

IUPAC3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonyl-N-cyclopropyl-N-methylazetidine-1-carboxamide
SMILESCN(C(=O)N1CC(S(=O)(=O)N2CCC(c3ccc(C#N)cc3)CC2)C1)C1CC1
InChIInChI=1S/C20H26N4O3S/c1-22(18-6-7-18)20(25)23-13-19(14-23)28(26,27)24-10-8-17(9-11-24)16-4-2-15(12-21)3-5-16/h2-5,17-19H,6-11,13-14H2,1H3
InChIKeyIAHCIDNMEPONLL-UHFFFAOYSA-N
MW402.52 g/mol
LogP1.97
Rot. Bonds4

About 3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonyl-N-cyclopropyl-N-methylazetidine-1-carboxamide

3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonyl-N-cyclopropyl-N-methylazetidine-1-carboxamide (PubChem CID 146373145) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is 3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonyl-N-cyclopropyl-N-methylazetidine-1-carboxamide.

Molecular Properties

Compound Name3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonyl-N-cyclopropyl-N-methylazetidine-1-carboxamide
PubChem CID146373145
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Name3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonyl-N-cyclopropyl-N-methylazetidine-1-carboxamide
SMILESCN(C(=O)N1CC(S(=O)(=O)N2CCC(c3ccc(C#N)cc3)CC2)C1)C1CC1
InChIInChI=1S/C20H26N4O3S/c1-22(18-6-7-18)20(25)23-13-19(14-23)28(26,27)24-10-8-17(9-11-24)16-4-2-15(12-21)3-5-16/h2-5,17-19H,6-11,13-14H2,1H3
InChIKeyIAHCIDNMEPONLL-UHFFFAOYSA-N
XLogP1.97
TPSA84.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopropyl-3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonyl-N-methylazetidine-1-carboxamide
CID 146373020
3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonyl-N-[1-(trifluoromethyl)cyclopropyl]azetidine-1-carboxamide
CID 146373024
4-[1-[1-[1-(Trifluoromethyl)cyclopropyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile
CID 154022398
1-[4-[Cyano-[4-(trifluoromethyl)phenyl]methylidene]piperidine-1-carbonyl]piperidine-4-sulfonamide
CID 171473603
N-[1-[3-(cyanomethyl)-1-methylsulfonylazetidin-3-yl]piperidin-4-yl]-N-[(1R)-2-phenylcyclopropyl]acetamide
CID 118297702
3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonyl-N-(1-hydroxy-3-methylbutan-2-yl)azetidine-1-carboxamide
CID 146372778
Tert-butyl 3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate
CID 146372913
N-tert-butyl-3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxamide
CID 146372954
4-[1-[1-[2-[Di(propan-2-yl)amino]acetyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile
CID 146373032
2-Tert-butyl-3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylic acid
CID 156184517
3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonyl-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]azetidine-1-carboxamide
CID 156202048
4-[1-[1-(3,3-Dimethylbutanoyl)azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile
CID 157623395

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonyl-N-cyclopropyl-N-methylazetidine-1-carboxamide?
The IUPAC name of 3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonyl-N-cyclopropyl-N-methylazetidine-1-carboxamide (CID 146373145) is 3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonyl-N-cyclopropyl-N-methylazetidine-1-carboxamide.
What is the SMILES notation for 3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonyl-N-cyclopropyl-N-methylazetidine-1-carboxamide?
The canonical SMILES for 3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonyl-N-cyclopropyl-N-methylazetidine-1-carboxamide is CN(C(=O)N1CC(S(=O)(=O)N2CCC(c3ccc(C#N)cc3)CC2)C1)C1CC1.
What is the InChIKey of 3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonyl-N-cyclopropyl-N-methylazetidine-1-carboxamide?
The InChIKey is IAHCIDNMEPONLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-22(18-6-7-18)20(25)23-13-19(14-23)28(26,27)24-10-8-17(9-11-24)16-4-2-15(12-21)3-5-16/h2-5,17-19H,6-11,13-14H2,1H3.
What are the key properties of 3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonyl-N-cyclopropyl-N-methylazetidine-1-carboxamide?
3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonyl-N-cyclopropyl-N-methylazetidine-1-carboxamide has a molecular weight of 402.52 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonyl-N-cyclopropyl-N-methylazetidine-1-carboxamide is sourced from PubChem (CID 146373145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).