N-[1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide

C22H25N3O4S — CID 16573941

IUPACN-[1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
SMILESCSCCC(NC(=O)c1ccco1)C(=O)N1CCC(c2nc3ccccc3o2)CC1
InChIInChI=1S/C22H25N3O4S/c1-30-14-10-17(23-20(26)19-7-4-13-28-19)22(27)25-11-8-15(9-12-25)21-24-16-5-2-3-6-18(16)29-21/h2-7,13,15,17H,8-12,14H2,1H3,(H,23,26)
InChIKeyYPXSHPFVKJHYNR-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.68
Rot. Bonds7

About N-[1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide

N-[1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide (PubChem CID 16573941) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is N-[1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
PubChem CID16573941
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC NameN-[1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
SMILESCSCCC(NC(=O)c1ccco1)C(=O)N1CCC(c2nc3ccccc3o2)CC1
InChIInChI=1S/C22H25N3O4S/c1-30-14-10-17(23-20(26)19-7-4-13-28-19)22(27)25-11-8-15(9-12-25)21-24-16-5-2-3-6-18(16)29-21/h2-7,13,15,17H,8-12,14H2,1H3,(H,23,26)
InChIKeyYPXSHPFVKJHYNR-UHFFFAOYSA-N
XLogP3.68
TPSA88.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide?
The IUPAC name of N-[1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide (CID 16573941) is N-[1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide is CSCCC(NC(=O)c1ccco1)C(=O)N1CCC(c2nc3ccccc3o2)CC1.
What is the InChIKey of N-[1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide?
The InChIKey is YPXSHPFVKJHYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-30-14-10-17(23-20(26)19-7-4-13-28-19)22(27)25-11-8-15(9-12-25)21-24-16-5-2-3-6-18(16)29-21/h2-7,13,15,17H,8-12,14H2,1H3,(H,23,26).
What are the key properties of N-[1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide?
N-[1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide has a molecular weight of 427.53 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 16573941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).