N-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide

C17H21N3O3S — CID 99606686

IUPACN-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
SMILESCO[C@@]1(C)C[C@@H](NC(=O)c2ccc(-c3n[nH]c(=S)o3)cc2)C1(C)C
InChIInChI=1S/C17H21N3O3S/c1-16(2)12(9-17(16,3)22-4)18-13(21)10-5-7-11(8-6-10)14-19-20-15(24)23-14/h5-8,12H,9H2,1-4H3,(H,18,21)(H,20,24)/t12-,17+/m1/s1
InChIKeyNFIHWJBNFVLGEU-PXAZEXFGSA-N
MW347.44 g/mol
LogP3.33
Rot. Bonds4

About N-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide

N-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide (PubChem CID 99606686) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is N-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
PubChem CID99606686
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC NameN-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
SMILESCO[C@@]1(C)C[C@@H](NC(=O)c2ccc(-c3n[nH]c(=S)o3)cc2)C1(C)C
InChIInChI=1S/C17H21N3O3S/c1-16(2)12(9-17(16,3)22-4)18-13(21)10-5-7-11(8-6-10)14-19-20-15(24)23-14/h5-8,12H,9H2,1-4H3,(H,18,21)(H,20,24)/t12-,17+/m1/s1
InChIKeyNFIHWJBNFVLGEU-PXAZEXFGSA-N
XLogP3.33
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide?
The IUPAC name of N-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide (CID 99606686) is N-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide.
What is the SMILES notation for N-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide?
The canonical SMILES for N-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide is CO[C@@]1(C)C[C@@H](NC(=O)c2ccc(-c3n[nH]c(=S)o3)cc2)C1(C)C.
What is the InChIKey of N-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide?
The InChIKey is NFIHWJBNFVLGEU-PXAZEXFGSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-16(2)12(9-17(16,3)22-4)18-13(21)10-5-7-11(8-6-10)14-19-20-15(24)23-14/h5-8,12H,9H2,1-4H3,(H,18,21)(H,20,24)/t12-,17+/m1/s1.
What are the key properties of N-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide?
N-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide has a molecular weight of 347.44 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide is sourced from PubChem (CID 99606686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).