(1S,2S,3S,4R)-N-(2,2-dimethylpropyl)-3-[3-(5-methylthiophen-2-yl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide

C20H27N3O2S — CID 171337079

IUPAC(1S,2S,3S,4R)-N-(2,2-dimethylpropyl)-3-[3-(5-methylthiophen-2-yl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1ccc(-c2noc([C@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C(=O)NCC(C)(C)C)n2)s1
InChIInChI=1S/C20H27N3O2S/c1-11-5-8-14(26-11)17-22-19(25-23-17)16-13-7-6-12(9-13)15(16)18(24)21-10-20(2,3)4/h5,8,12-13,15-16H,6-7,9-10H2,1-4H3,(H,21,24)/t12-,13+,15-,16-/m0/s1
InChIKeyTXRJYPVRHPHYMF-XRGAULLZSA-N
MW373.52 g/mol
LogP4.40
Rot. Bonds4

About (1S,2S,3S,4R)-N-(2,2-dimethylpropyl)-3-[3-(5-methylthiophen-2-yl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide

(1S,2S,3S,4R)-N-(2,2-dimethylpropyl)-3-[3-(5-methylthiophen-2-yl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 171337079) has the molecular formula C20H27N3O2S and a molecular weight of 373.52 g/mol. Its IUPAC name is (1S,2S,3S,4R)-N-(2,2-dimethylpropyl)-3-[3-(5-methylthiophen-2-yl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,3S,4R)-N-(2,2-dimethylpropyl)-3-[3-(5-methylthiophen-2-yl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID171337079
Molecular FormulaC20H27N3O2S
Molecular Weight373.52 g/mol
Exact Mass373.18
IUPAC Name(1S,2S,3S,4R)-N-(2,2-dimethylpropyl)-3-[3-(5-methylthiophen-2-yl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1ccc(-c2noc([C@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C(=O)NCC(C)(C)C)n2)s1
InChIInChI=1S/C20H27N3O2S/c1-11-5-8-14(26-11)17-22-19(25-23-17)16-13-7-6-12(9-13)15(16)18(24)21-10-20(2,3)4/h5,8,12-13,15-16H,6-7,9-10H2,1-4H3,(H,21,24)/t12-,13+,15-,16-/m0/s1
InChIKeyTXRJYPVRHPHYMF-XRGAULLZSA-N
XLogP4.40
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,2S,3S,4R)-N-(2,2-dimethylpropyl)-3-[3-(5-methylthiophen-2-yl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R)-N-(2,2-dimethylpropyl)-3-[3-(5-methylthiophen-2-yl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2S,3S,4R)-N-(2,2-dimethylpropyl)-3-[3-(5-methylthiophen-2-yl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide (CID 171337079) is (1S,2S,3S,4R)-N-(2,2-dimethylpropyl)-3-[3-(5-methylthiophen-2-yl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2S,3S,4R)-N-(2,2-dimethylpropyl)-3-[3-(5-methylthiophen-2-yl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2S,3S,4R)-N-(2,2-dimethylpropyl)-3-[3-(5-methylthiophen-2-yl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide is Cc1ccc(-c2noc([C@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C(=O)NCC(C)(C)C)n2)s1.
What is the InChIKey of (1S,2S,3S,4R)-N-(2,2-dimethylpropyl)-3-[3-(5-methylthiophen-2-yl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is TXRJYPVRHPHYMF-XRGAULLZSA-N. The full InChI is InChI=1S/C20H27N3O2S/c1-11-5-8-14(26-11)17-22-19(25-23-17)16-13-7-6-12(9-13)15(16)18(24)21-10-20(2,3)4/h5,8,12-13,15-16H,6-7,9-10H2,1-4H3,(H,21,24)/t12-,13+,15-,16-/m0/s1.
What are the key properties of (1S,2S,3S,4R)-N-(2,2-dimethylpropyl)-3-[3-(5-methylthiophen-2-yl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide?
(1S,2S,3S,4R)-N-(2,2-dimethylpropyl)-3-[3-(5-methylthiophen-2-yl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 373.52 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R)-N-(2,2-dimethylpropyl)-3-[3-(5-methylthiophen-2-yl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 171337079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).