(4-cyclohexylsulfanyl-3-methyl-1,2-oxazol-5-yl)-[(1R,4R)-5-(3-hydroxypropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

C19H29N3O3S — CID 59436943

IUPAC(4-cyclohexylsulfanyl-3-methyl-1,2-oxazol-5-yl)-[(1R,4R)-5-(3-hydroxypropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCc1noc(C(=O)N2C[C@H]3C[C@@H]2CN3CCCO)c1SC1CCCCC1
InChIInChI=1S/C19H29N3O3S/c1-13-18(26-16-6-3-2-4-7-16)17(25-20-13)19(24)22-12-14-10-15(22)11-21(14)8-5-9-23/h14-16,23H,2-12H2,1H3/t14-,15-/m1/s1
InChIKeyGVXDCIAHQFAMPC-HUUCEWRRSA-N
MW379.53 g/mol
LogP2.69
Rot. Bonds6

About (4-cyclohexylsulfanyl-3-methyl-1,2-oxazol-5-yl)-[(1R,4R)-5-(3-hydroxypropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

(4-cyclohexylsulfanyl-3-methyl-1,2-oxazol-5-yl)-[(1R,4R)-5-(3-hydroxypropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 59436943) has the molecular formula C19H29N3O3S and a molecular weight of 379.53 g/mol. Its IUPAC name is (4-cyclohexylsulfanyl-3-methyl-1,2-oxazol-5-yl)-[(1R,4R)-5-(3-hydroxypropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name(4-cyclohexylsulfanyl-3-methyl-1,2-oxazol-5-yl)-[(1R,4R)-5-(3-hydroxypropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID59436943
Molecular FormulaC19H29N3O3S
Molecular Weight379.53 g/mol
Exact Mass379.19
IUPAC Name(4-cyclohexylsulfanyl-3-methyl-1,2-oxazol-5-yl)-[(1R,4R)-5-(3-hydroxypropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCc1noc(C(=O)N2C[C@H]3C[C@@H]2CN3CCCO)c1SC1CCCCC1
InChIInChI=1S/C19H29N3O3S/c1-13-18(26-16-6-3-2-4-7-16)17(25-20-13)19(24)22-12-14-10-15(22)11-21(14)8-5-9-23/h14-16,23H,2-12H2,1H3/t14-,15-/m1/s1
InChIKeyGVXDCIAHQFAMPC-HUUCEWRRSA-N
XLogP2.69
TPSA69.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4-cyclohexylsulfanyl-3-methyl-1,2-oxazol-5-yl)-[(1R,4R)-5-(3-hydroxypropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-cyclohexylsulfanyl-3-methyl-1,2-oxazol-5-yl)-[(1R,4R)-5-(3-hydroxypropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of (4-cyclohexylsulfanyl-3-methyl-1,2-oxazol-5-yl)-[(1R,4R)-5-(3-hydroxypropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (CID 59436943) is (4-cyclohexylsulfanyl-3-methyl-1,2-oxazol-5-yl)-[(1R,4R)-5-(3-hydroxypropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for (4-cyclohexylsulfanyl-3-methyl-1,2-oxazol-5-yl)-[(1R,4R)-5-(3-hydroxypropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for (4-cyclohexylsulfanyl-3-methyl-1,2-oxazol-5-yl)-[(1R,4R)-5-(3-hydroxypropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is Cc1noc(C(=O)N2C[C@H]3C[C@@H]2CN3CCCO)c1SC1CCCCC1.
What is the InChIKey of (4-cyclohexylsulfanyl-3-methyl-1,2-oxazol-5-yl)-[(1R,4R)-5-(3-hydroxypropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is GVXDCIAHQFAMPC-HUUCEWRRSA-N. The full InChI is InChI=1S/C19H29N3O3S/c1-13-18(26-16-6-3-2-4-7-16)17(25-20-13)19(24)22-12-14-10-15(22)11-21(14)8-5-9-23/h14-16,23H,2-12H2,1H3/t14-,15-/m1/s1.
What are the key properties of (4-cyclohexylsulfanyl-3-methyl-1,2-oxazol-5-yl)-[(1R,4R)-5-(3-hydroxypropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
(4-cyclohexylsulfanyl-3-methyl-1,2-oxazol-5-yl)-[(1R,4R)-5-(3-hydroxypropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 379.53 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexylsulfanyl-3-methyl-1,2-oxazol-5-yl)-[(1R,4R)-5-(3-hydroxypropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 59436943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).