N-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide

C16H18N2O3S — CID 100908067

IUPACN-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
SMILESCC1(C)[C@H](NC(=O)c2ccc3[nH]c(=S)oc3c2)[C@@H]2CCO[C@H]21
InChIInChI=1S/C16H18N2O3S/c1-16(2)12(9-5-6-20-13(9)16)18-14(19)8-3-4-10-11(7-8)21-15(22)17-10/h3-4,7,9,12-13H,5-6H2,1-2H3,(H,17,22)(H,18,19)/t9-,12+,13+/m0/s1
InChIKeyGSSUGLUMUQSOSM-ZWKOPEQDSA-N
MW318.40 g/mol
LogP3.03
Rot. Bonds2

About N-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide

N-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide (PubChem CID 100908067) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is N-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound NameN-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
PubChem CID100908067
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC NameN-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
SMILESCC1(C)[C@H](NC(=O)c2ccc3[nH]c(=S)oc3c2)[C@@H]2CCO[C@H]21
InChIInChI=1S/C16H18N2O3S/c1-16(2)12(9-5-6-20-13(9)16)18-14(19)8-3-4-10-11(7-8)21-15(22)17-10/h3-4,7,9,12-13H,5-6H2,1-2H3,(H,17,22)(H,18,19)/t9-,12+,13+/m0/s1
InChIKeyGSSUGLUMUQSOSM-ZWKOPEQDSA-N
XLogP3.03
TPSA67.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.03
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

4-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]benzoic acid
CID 125132974
N-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 99606040
3-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]benzoic acid
CID 124682594
N-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 99629701
N-[[(2S,3S)-2-tert-butyloxolan-3-yl]methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 95930498
N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-hydroxy-4-nitrobenzamide
CID 102554705
4-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)carbamoyl]benzoic acid
CID 119186592
N-[(1R,2R)-2-methoxycyclopentyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 99622571
N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 99833542
2-[4-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]-2-ethoxyphenoxy]acetic acid
CID 125132804
[(3aR,4R,7R,7aR)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone
CID 100617247
4-chloro-3-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-N-methylbenzamide
CID 64864864

Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
The IUPAC name of 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) is N-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for N-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for N-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide is CC1(C)[C@H](NC(=O)c2ccc3[nH]c(=S)oc3c2)[C@@H]2CCO[C@H]21.
What is the InChIKey of N-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
The InChIKey is GSSUGLUMUQSOSM-ZWKOPEQDSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-16(2)12(9-5-6-20-13(9)16)18-14(19)8-3-4-10-11(7-8)21-15(22)17-10/h3-4,7,9,12-13H,5-6H2,1-2H3,(H,17,22)(H,18,19)/t9-,12+,13+/m0/s1.
What are the key properties of N-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
N-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide has a molecular weight of 318.40 g/mol, XLogP of 3.03, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 100908067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).