N-[(1S,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-N-methyl-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide

C17H22N2O3S — CID 96569221

IUPACN-[(1S,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-N-methyl-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
SMILESCO[C@@]1(C)C[C@H](N(C)C(=O)c2ccc3[nH]c(=S)oc3c2)C1(C)C
InChIInChI=1S/C17H22N2O3S/c1-16(2)13(9-17(16,3)21-5)19(4)14(20)10-6-7-11-12(8-10)22-15(23)18-11/h6-8,13H,9H2,1-5H3,(H,18,23)/t13-,17-/m0/s1
InChIKeyWIOMVHIALISFIU-GUYCJALGSA-N
MW334.44 g/mol
LogP3.77
Rot. Bonds3

About N-[(1S,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-N-methyl-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide

N-[(1S,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-N-methyl-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide (PubChem CID 96569221) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is N-[(1S,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-N-methyl-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound NameN-[(1S,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-N-methyl-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
PubChem CID96569221
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC NameN-[(1S,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-N-methyl-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
SMILESCO[C@@]1(C)C[C@H](N(C)C(=O)c2ccc3[nH]c(=S)oc3c2)C1(C)C
InChIInChI=1S/C17H22N2O3S/c1-16(2)13(9-17(16,3)21-5)19(4)14(20)10-6-7-11-12(8-10)22-15(23)18-11/h6-8,13H,9H2,1-5H3,(H,18,23)/t13-,17-/m0/s1
InChIKeyWIOMVHIALISFIU-GUYCJALGSA-N
XLogP3.77
TPSA58.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(1S,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-N-methyl-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
The IUPAC name of N-[(1S,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-N-methyl-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide (CID 96569221) is N-[(1S,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-N-methyl-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for N-[(1S,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-N-methyl-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for N-[(1S,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-N-methyl-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide is CO[C@@]1(C)C[C@H](N(C)C(=O)c2ccc3[nH]c(=S)oc3c2)C1(C)C.
What is the InChIKey of N-[(1S,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-N-methyl-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
The InChIKey is WIOMVHIALISFIU-GUYCJALGSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-16(2)13(9-17(16,3)21-5)19(4)14(20)10-6-7-11-12(8-10)22-15(23)18-11/h6-8,13H,9H2,1-5H3,(H,18,23)/t13-,17-/m0/s1.
What are the key properties of N-[(1S,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-N-methyl-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
N-[(1S,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-N-methyl-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide has a molecular weight of 334.44 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-N-methyl-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 96569221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).