N-[6-(5-methyl-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(methylsulfinimidoyl)furan-2-carboxamide

C21H23N3O3S — CID 163379219

IUPACN-[6-(5-methyl-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(methylsulfinimidoyl)furan-2-carboxamide
SMILES[H]/N=S(\C)c1ccc(C(=O)NC2CC3(C2)CC(c2nc4cc(C)ccc4o2)C3)o1
InChIInChI=1S/C21H23N3O3S/c1-12-3-4-16-15(7-12)24-20(27-16)13-8-21(9-13)10-14(11-21)23-19(25)17-5-6-18(26-17)28(2)22/h3-7,13-14,22H,8-11H2,1-2H3,(H,23,25)
InChIKeyLPZRDLIOODSNQO-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.55
Rot. Bonds4

About N-[6-(5-methyl-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(methylsulfinimidoyl)furan-2-carboxamide

N-[6-(5-methyl-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(methylsulfinimidoyl)furan-2-carboxamide (PubChem CID 163379219) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-[6-(5-methyl-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(methylsulfinimidoyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[6-(5-methyl-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(methylsulfinimidoyl)furan-2-carboxamide
PubChem CID163379219
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC NameN-[6-(5-methyl-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(methylsulfinimidoyl)furan-2-carboxamide
SMILES[H]/N=S(\C)c1ccc(C(=O)NC2CC3(C2)CC(c2nc4cc(C)ccc4o2)C3)o1
InChIInChI=1S/C21H23N3O3S/c1-12-3-4-16-15(7-12)24-20(27-16)13-8-21(9-13)10-14(11-21)23-19(25)17-5-6-18(26-17)28(2)22/h3-7,13-14,22H,8-11H2,1-2H3,(H,23,25)
InChIKeyLPZRDLIOODSNQO-UHFFFAOYSA-N
XLogP4.55
TPSA92.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(2-methylpropylsulfinyl)furan-2-carboxamide
CID 163379229
N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(pyrrolidin-1-ylsulfonimidoyl)furan-2-carboxamide
CID 163379189
N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(oxetan-3-ylmethylsulfonimidoyl)furan-2-carboxamide
CID 163379116
N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(cyclopropylsulfonylmethyl)furan-2-carboxamide
CID 163379209
N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-[(3,3-difluorocyclobutyl)methylsulfonyl]furan-2-carboxamide
CID 163379207
N-[5-[[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]carbamoyl]furan-2-yl]sulfonyloxathiolane-3-carboxamide
CID 175937343
N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 163378921
3-bromo-N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]furan-2-carboxamide
CID 163379254
CID 174010061
CID 174010061
methyl 4-[[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]carbamoyl]pyridine-2-carboxylate
CID 163378961
2-acetyl-N-[6-(1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]pyridine-4-carboxamide
CID 170201700
N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-[(1,1-dioxothiane-3-carbonyl)sulfamoyl]furan-2-carboxamide
CID 163379163

Frequently Asked Questions

What is the IUPAC name of N-[6-(5-methyl-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(methylsulfinimidoyl)furan-2-carboxamide?
The IUPAC name of N-[6-(5-methyl-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(methylsulfinimidoyl)furan-2-carboxamide (CID 163379219) is N-[6-(5-methyl-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(methylsulfinimidoyl)furan-2-carboxamide.
What is the SMILES notation for N-[6-(5-methyl-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(methylsulfinimidoyl)furan-2-carboxamide?
The canonical SMILES for N-[6-(5-methyl-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(methylsulfinimidoyl)furan-2-carboxamide is [H]/N=S(\C)c1ccc(C(=O)NC2CC3(C2)CC(c2nc4cc(C)ccc4o2)C3)o1.
What is the InChIKey of N-[6-(5-methyl-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(methylsulfinimidoyl)furan-2-carboxamide?
The InChIKey is LPZRDLIOODSNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-12-3-4-16-15(7-12)24-20(27-16)13-8-21(9-13)10-14(11-21)23-19(25)17-5-6-18(26-17)28(2)22/h3-7,13-14,22H,8-11H2,1-2H3,(H,23,25).
What are the key properties of N-[6-(5-methyl-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(methylsulfinimidoyl)furan-2-carboxamide?
N-[6-(5-methyl-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(methylsulfinimidoyl)furan-2-carboxamide has a molecular weight of 397.50 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(5-methyl-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(methylsulfinimidoyl)furan-2-carboxamide is sourced from PubChem (CID 163379219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).