N-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide

C15H18N2O3S — CID 99629701

IUPACN-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
SMILESC[C@@H]1CC(NC(=O)c2ccc3[nH]c(=S)oc3c2)C[C@@H](C)O1
InChIInChI=1S/C15H18N2O3S/c1-8-5-11(6-9(2)19-8)16-14(18)10-3-4-12-13(7-10)20-15(21)17-12/h3-4,7-9,11H,5-6H2,1-2H3,(H,16,18)(H,17,21)/t8-,9-/m1/s1
InChIKeyCAAWSDRWCDOXQF-RKDXNWHRSA-N
MW306.39 g/mol
LogP3.18
Rot. Bonds2

About N-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide

N-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide (PubChem CID 99629701) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is N-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound NameN-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
PubChem CID99629701
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC NameN-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
SMILESC[C@@H]1CC(NC(=O)c2ccc3[nH]c(=S)oc3c2)C[C@@H](C)O1
InChIInChI=1S/C15H18N2O3S/c1-8-5-11(6-9(2)19-8)16-14(18)10-3-4-12-13(7-10)20-15(21)17-12/h3-4,7-9,11H,5-6H2,1-2H3,(H,16,18)(H,17,21)/t8-,9-/m1/s1
InChIKeyCAAWSDRWCDOXQF-RKDXNWHRSA-N
XLogP3.18
TPSA67.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 53.18
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

N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 99833542
N-[(1R,2R)-2-methoxycyclopentyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 99622571
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-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 95933296
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-[[(2S,3S)-2-tert-butyloxolan-3-yl]methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 95930498
methyl 2-[(2-methoxy-2-oxoethyl)-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]acetate
CID 99809336
N-(2-methyl-5,6,7,8-tetrahydroquinazolin-5-yl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 75375699
N-[1-(2-methoxyethyl)cyclopentyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 99616019
cyclopropylmethyl 2-[(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]acetate
CID 99564751
N-[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 99564743

Frequently Asked Questions

What is the IUPAC name of N-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
The IUPAC name of N-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide (CID 99629701) is N-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for N-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for N-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide is C[C@@H]1CC(NC(=O)c2ccc3[nH]c(=S)oc3c2)C[C@@H](C)O1.
What is the InChIKey of N-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
The InChIKey is CAAWSDRWCDOXQF-RKDXNWHRSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-8-5-11(6-9(2)19-8)16-14(18)10-3-4-12-13(7-10)20-15(21)17-12/h3-4,7-9,11H,5-6H2,1-2H3,(H,16,18)(H,17,21)/t8-,9-/m1/s1.
What are the key properties of N-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
N-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide has a molecular weight of 306.39 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 99629701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).