N-[[(2S,3S)-2-tert-butyloxolan-3-yl]methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide

C17H22N2O3S — CID 95930498

IUPACN-[[(2S,3S)-2-tert-butyloxolan-3-yl]methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
SMILESCC(C)(C)[C@H]1OCC[C@H]1CNC(=O)c1ccc2[nH]c(=S)oc2c1
InChIInChI=1S/C17H22N2O3S/c1-17(2,3)14-11(6-7-21-14)9-18-15(20)10-4-5-12-13(8-10)22-16(23)19-12/h4-5,8,11,14H,6-7,9H2,1-3H3,(H,18,20)(H,19,23)/t11-,14-/m0/s1
InChIKeyAZIOGUDSZUDKHS-FZMZJTMJSA-N
MW334.44 g/mol
LogP3.67
Rot. Bonds3

About N-[[(2S,3S)-2-tert-butyloxolan-3-yl]methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide

N-[[(2S,3S)-2-tert-butyloxolan-3-yl]methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide (PubChem CID 95930498) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is N-[[(2S,3S)-2-tert-butyloxolan-3-yl]methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound NameN-[[(2S,3S)-2-tert-butyloxolan-3-yl]methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
PubChem CID95930498
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC NameN-[[(2S,3S)-2-tert-butyloxolan-3-yl]methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
SMILESCC(C)(C)[C@H]1OCC[C@H]1CNC(=O)c1ccc2[nH]c(=S)oc2c1
InChIInChI=1S/C17H22N2O3S/c1-17(2,3)14-11(6-7-21-14)9-18-15(20)10-4-5-12-13(8-10)22-16(23)19-12/h4-5,8,11,14H,6-7,9H2,1-3H3,(H,18,20)(H,19,23)/t11-,14-/m0/s1
InChIKeyAZIOGUDSZUDKHS-FZMZJTMJSA-N
XLogP3.67
TPSA67.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cyclopropylmethyl 2-[(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]acetate
CID 99564751
N-[2-[(S)-methylsulfinyl]ethyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 99811803
methyl (2S)-2-cyclopropyl-2-[(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]propanoate
CID 96568977
N-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 100908067
N-[2-(furan-2-yl)-2-hydroxypropyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 102559272
N-[(2R)-1-amino-2,4-dimethyl-1-oxopentan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 95908892
4-(aminomethyl)-N-[(2-tert-butyloxan-3-yl)methyl]benzamide
CID 119330460
N-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 99629701
N-[(4-hydroxythian-4-yl)methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 96569215
N-[(2S)-1-(2-methylpropoxy)propan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 95906443
N-[(4-ethylsulfanyloxan-4-yl)methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 95932881
methyl 2-[(2-methoxy-2-oxoethyl)-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]acetate
CID 99809336

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3S)-2-tert-butyloxolan-3-yl]methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
The IUPAC name of N-[[(2S,3S)-2-tert-butyloxolan-3-yl]methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide (CID 95930498) is N-[[(2S,3S)-2-tert-butyloxolan-3-yl]methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for N-[[(2S,3S)-2-tert-butyloxolan-3-yl]methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for N-[[(2S,3S)-2-tert-butyloxolan-3-yl]methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide is CC(C)(C)[C@H]1OCC[C@H]1CNC(=O)c1ccc2[nH]c(=S)oc2c1.
What is the InChIKey of N-[[(2S,3S)-2-tert-butyloxolan-3-yl]methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
The InChIKey is AZIOGUDSZUDKHS-FZMZJTMJSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-17(2,3)14-11(6-7-21-14)9-18-15(20)10-4-5-12-13(8-10)22-16(23)19-12/h4-5,8,11,14H,6-7,9H2,1-3H3,(H,18,20)(H,19,23)/t11-,14-/m0/s1.
What are the key properties of N-[[(2S,3S)-2-tert-butyloxolan-3-yl]methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
N-[[(2S,3S)-2-tert-butyloxolan-3-yl]methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide has a molecular weight of 334.44 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3S)-2-tert-butyloxolan-3-yl]methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 95930498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).