3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonyl-N-(1-hydroxy-3-methylbutan-2-yl)azetidine-1-carboxamide

C21H30N4O4S — CID 146372778

IUPAC3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonyl-N-(1-hydroxy-3-methylbutan-2-yl)azetidine-1-carboxamide
SMILESCC(C)C(CO)NC(=O)N1CC(S(=O)(=O)N2CCC(c3ccc(C#N)cc3)CC2)C1
InChIInChI=1S/C21H30N4O4S/c1-15(2)20(14-26)23-21(27)24-12-19(13-24)30(28,29)25-9-7-18(8-10-25)17-5-3-16(11-22)4-6-17/h3-6,15,18-20,26H,7-10,12-14H2,1-2H3,(H,23,27)
InChIKeyFVBZSRDJFANMSG-UHFFFAOYSA-N
MW434.56 g/mol
LogP1.48
Rot. Bonds6

About 3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonyl-N-(1-hydroxy-3-methylbutan-2-yl)azetidine-1-carboxamide

3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonyl-N-(1-hydroxy-3-methylbutan-2-yl)azetidine-1-carboxamide (PubChem CID 146372778) has the molecular formula C21H30N4O4S and a molecular weight of 434.56 g/mol. Its IUPAC name is 3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonyl-N-(1-hydroxy-3-methylbutan-2-yl)azetidine-1-carboxamide.

Molecular Properties

Compound Name3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonyl-N-(1-hydroxy-3-methylbutan-2-yl)azetidine-1-carboxamide
PubChem CID146372778
Molecular FormulaC21H30N4O4S
Molecular Weight434.56 g/mol
Exact Mass434.20
IUPAC Name3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonyl-N-(1-hydroxy-3-methylbutan-2-yl)azetidine-1-carboxamide
SMILESCC(C)C(CO)NC(=O)N1CC(S(=O)(=O)N2CCC(c3ccc(C#N)cc3)CC2)C1
InChIInChI=1S/C21H30N4O4S/c1-15(2)20(14-26)23-21(27)24-12-19(13-24)30(28,29)25-9-7-18(8-10-25)17-5-3-16(11-22)4-6-17/h3-6,15,18-20,26H,7-10,12-14H2,1-2H3,(H,23,27)
InChIKeyFVBZSRDJFANMSG-UHFFFAOYSA-N
XLogP1.48
TPSA113.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonyl-N-(1-hydroxy-3-methylbutan-2-yl)azetidine-1-carboxamide
CID 146372904
N-[3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonyl-1-hydroxy-3-methylbutan-2-yl]azetidine-1-carboxamide
CID 153452692
3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonyl-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]azetidine-1-carboxamide
CID 156202074
3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonyl-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]azetidine-1-carboxamide
CID 146372942
3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonyl-N-(1-hydroxy-3-methylbutan-2-yl)azetidine-1-carboxamide
CID 146372943
N-tert-butyl-3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxamide
CID 146372954
3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonyl-N-cyclopropyl-N-methylazetidine-1-carboxamide
CID 146373145
3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonyl-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]azetidine-1-carboxamide
CID 156202048
3-[(4-methylphenyl)methyl]-N-(1-propan-2-ylsulfonylpiperidin-4-yl)azetidine-1-carboxamide
CID 132325793

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonyl-N-(1-hydroxy-3-methylbutan-2-yl)azetidine-1-carboxamide?
The IUPAC name of 3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonyl-N-(1-hydroxy-3-methylbutan-2-yl)azetidine-1-carboxamide (CID 146372778) is 3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonyl-N-(1-hydroxy-3-methylbutan-2-yl)azetidine-1-carboxamide.
What is the SMILES notation for 3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonyl-N-(1-hydroxy-3-methylbutan-2-yl)azetidine-1-carboxamide?
The canonical SMILES for 3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonyl-N-(1-hydroxy-3-methylbutan-2-yl)azetidine-1-carboxamide is CC(C)C(CO)NC(=O)N1CC(S(=O)(=O)N2CCC(c3ccc(C#N)cc3)CC2)C1.
What is the InChIKey of 3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonyl-N-(1-hydroxy-3-methylbutan-2-yl)azetidine-1-carboxamide?
The InChIKey is FVBZSRDJFANMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4S/c1-15(2)20(14-26)23-21(27)24-12-19(13-24)30(28,29)25-9-7-18(8-10-25)17-5-3-16(11-22)4-6-17/h3-6,15,18-20,26H,7-10,12-14H2,1-2H3,(H,23,27).
What are the key properties of 3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonyl-N-(1-hydroxy-3-methylbutan-2-yl)azetidine-1-carboxamide?
3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonyl-N-(1-hydroxy-3-methylbutan-2-yl)azetidine-1-carboxamide has a molecular weight of 434.56 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-cyanophenyl)piperidin-1-yl]sulfonyl-N-(1-hydroxy-3-methylbutan-2-yl)azetidine-1-carboxamide is sourced from PubChem (CID 146372778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).