N-[1-[4-(azetidin-1-ylmethyl)phenyl]sulfonylpiperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide

C22H28N4O4S — CID 155538155

IUPACN-[1-[4-(azetidin-1-ylmethyl)phenyl]sulfonylpiperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
SMILESO=C(NC1CCN(S(=O)(=O)c2ccc(CN3CCC3)cc2)CC1)c1cc(C2CC2)on1
InChIInChI=1S/C22H28N4O4S/c27-22(20-14-21(30-24-20)17-4-5-17)23-18-8-12-26(13-9-18)31(28,29)19-6-2-16(3-7-19)15-25-10-1-11-25/h2-3,6-7,14,17-18H,1,4-5,8-13,15H2,(H,23,27)
InChIKeyRIGDNKZOWGMEFG-UHFFFAOYSA-N
MW444.56 g/mol
LogP2.34
Rot. Bonds7

About N-[1-[4-(azetidin-1-ylmethyl)phenyl]sulfonylpiperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide

N-[1-[4-(azetidin-1-ylmethyl)phenyl]sulfonylpiperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide (PubChem CID 155538155) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is N-[1-[4-(azetidin-1-ylmethyl)phenyl]sulfonylpiperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[4-(azetidin-1-ylmethyl)phenyl]sulfonylpiperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
PubChem CID155538155
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC NameN-[1-[4-(azetidin-1-ylmethyl)phenyl]sulfonylpiperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
SMILESO=C(NC1CCN(S(=O)(=O)c2ccc(CN3CCC3)cc2)CC1)c1cc(C2CC2)on1
InChIInChI=1S/C22H28N4O4S/c27-22(20-14-21(30-24-20)17-4-5-17)23-18-8-12-26(13-9-18)31(28,29)19-6-2-16(3-7-19)15-25-10-1-11-25/h2-3,6-7,14,17-18H,1,4-5,8-13,15H2,(H,23,27)
InChIKeyRIGDNKZOWGMEFG-UHFFFAOYSA-N
XLogP2.34
TPSA95.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(azetidin-1-ylmethyl)phenyl]sulfonylpiperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[1-[4-(azetidin-1-ylmethyl)phenyl]sulfonylpiperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide (CID 155538155) is N-[1-[4-(azetidin-1-ylmethyl)phenyl]sulfonylpiperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[1-[4-(azetidin-1-ylmethyl)phenyl]sulfonylpiperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[1-[4-(azetidin-1-ylmethyl)phenyl]sulfonylpiperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide is O=C(NC1CCN(S(=O)(=O)c2ccc(CN3CCC3)cc2)CC1)c1cc(C2CC2)on1.
What is the InChIKey of N-[1-[4-(azetidin-1-ylmethyl)phenyl]sulfonylpiperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide?
The InChIKey is RIGDNKZOWGMEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S/c27-22(20-14-21(30-24-20)17-4-5-17)23-18-8-12-26(13-9-18)31(28,29)19-6-2-16(3-7-19)15-25-10-1-11-25/h2-3,6-7,14,17-18H,1,4-5,8-13,15H2,(H,23,27).
What are the key properties of N-[1-[4-(azetidin-1-ylmethyl)phenyl]sulfonylpiperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide?
N-[1-[4-(azetidin-1-ylmethyl)phenyl]sulfonylpiperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide has a molecular weight of 444.56 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(azetidin-1-ylmethyl)phenyl]sulfonylpiperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 155538155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).