N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-chlorophenyl)sulfanyl-1,3-oxazole-2-carboxamide

C16H16ClN3O2S — CID 70027763

IUPACN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-chlorophenyl)sulfanyl-1,3-oxazole-2-carboxamide
SMILESO=C(N[C@@H]1C[C@H]2CC[C@@H]1N2)c1ncc(Sc2ccc(Cl)cc2)o1
InChIInChI=1S/C16H16ClN3O2S/c17-9-1-4-11(5-2-9)23-14-8-18-16(22-14)15(21)20-13-7-10-3-6-12(13)19-10/h1-2,4-5,8,10,12-13,19H,3,6-7H2,(H,20,21)/t10-,12+,13-/m1/s1
InChIKeyHGMACOZMLRSUND-KGYLQXTDSA-N
MW349.84 g/mol
LogP3.10
Rot. Bonds4

About N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-chlorophenyl)sulfanyl-1,3-oxazole-2-carboxamide

N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-chlorophenyl)sulfanyl-1,3-oxazole-2-carboxamide (PubChem CID 70027763) has the molecular formula C16H16ClN3O2S and a molecular weight of 349.84 g/mol. Its IUPAC name is N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-chlorophenyl)sulfanyl-1,3-oxazole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-chlorophenyl)sulfanyl-1,3-oxazole-2-carboxamide
PubChem CID70027763
Molecular FormulaC16H16ClN3O2S
Molecular Weight349.84 g/mol
Exact Mass349.07
IUPAC NameN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-chlorophenyl)sulfanyl-1,3-oxazole-2-carboxamide
SMILESO=C(N[C@@H]1C[C@H]2CC[C@@H]1N2)c1ncc(Sc2ccc(Cl)cc2)o1
InChIInChI=1S/C16H16ClN3O2S/c17-9-1-4-11(5-2-9)23-14-8-18-16(22-14)15(21)20-13-7-10-3-6-12(13)19-10/h1-2,4-5,8,10,12-13,19H,3,6-7H2,(H,20,21)/t10-,12+,13-/m1/s1
InChIKeyHGMACOZMLRSUND-KGYLQXTDSA-N
XLogP3.10
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-chlorophenyl)sulfanyl-1,3-oxazole-2-carboxamide?
The IUPAC name of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-chlorophenyl)sulfanyl-1,3-oxazole-2-carboxamide (CID 70027763) is N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-chlorophenyl)sulfanyl-1,3-oxazole-2-carboxamide.
What is the SMILES notation for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-chlorophenyl)sulfanyl-1,3-oxazole-2-carboxamide?
The canonical SMILES for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-chlorophenyl)sulfanyl-1,3-oxazole-2-carboxamide is O=C(N[C@@H]1C[C@H]2CC[C@@H]1N2)c1ncc(Sc2ccc(Cl)cc2)o1.
What is the InChIKey of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-chlorophenyl)sulfanyl-1,3-oxazole-2-carboxamide?
The InChIKey is HGMACOZMLRSUND-KGYLQXTDSA-N. The full InChI is InChI=1S/C16H16ClN3O2S/c17-9-1-4-11(5-2-9)23-14-8-18-16(22-14)15(21)20-13-7-10-3-6-12(13)19-10/h1-2,4-5,8,10,12-13,19H,3,6-7H2,(H,20,21)/t10-,12+,13-/m1/s1.
What are the key properties of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-chlorophenyl)sulfanyl-1,3-oxazole-2-carboxamide?
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-chlorophenyl)sulfanyl-1,3-oxazole-2-carboxamide has a molecular weight of 349.84 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-chlorophenyl)sulfanyl-1,3-oxazole-2-carboxamide is sourced from PubChem (CID 70027763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).