N-cyclohexyl-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide

C16H20N2O2S — CID 3596457

IUPACN-cyclohexyl-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide
SMILESO=C(CCn1c(=S)oc2ccccc21)NC1CCCCC1
InChIInChI=1S/C16H20N2O2S/c19-15(17-12-6-2-1-3-7-12)10-11-18-13-8-4-5-9-14(13)20-16(18)21/h4-5,8-9,12H,1-3,6-7,10-11H2,(H,17,19)
InChIKeyMRQLHOZXZYTOQL-UHFFFAOYSA-N
MW304.41 g/mol
LogP3.80
Rot. Bonds4

About N-cyclohexyl-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide

N-cyclohexyl-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide (PubChem CID 3596457) has the molecular formula C16H20N2O2S and a molecular weight of 304.41 g/mol. Its IUPAC name is N-cyclohexyl-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide.

Molecular Properties

Compound NameN-cyclohexyl-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide
PubChem CID3596457
Molecular FormulaC16H20N2O2S
Molecular Weight304.41 g/mol
Exact Mass304.12
IUPAC NameN-cyclohexyl-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide
SMILESO=C(CCn1c(=S)oc2ccccc21)NC1CCCCC1
InChIInChI=1S/C16H20N2O2S/c19-15(17-12-6-2-1-3-7-12)10-11-18-13-8-4-5-9-14(13)20-16(18)21/h4-5,8-9,12H,1-3,6-7,10-11H2,(H,17,19)
InChIKeyMRQLHOZXZYTOQL-UHFFFAOYSA-N
XLogP3.80
TPSA47.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 53.80
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-cyclohexyl-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide?
The IUPAC name of N-cyclohexyl-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide (CID 3596457) is N-cyclohexyl-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide.
What is the SMILES notation for N-cyclohexyl-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide?
The canonical SMILES for N-cyclohexyl-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide is O=C(CCn1c(=S)oc2ccccc21)NC1CCCCC1.
What is the InChIKey of N-cyclohexyl-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide?
The InChIKey is MRQLHOZXZYTOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c19-15(17-12-6-2-1-3-7-12)10-11-18-13-8-4-5-9-14(13)20-16(18)21/h4-5,8-9,12H,1-3,6-7,10-11H2,(H,17,19).
What are the key properties of N-cyclohexyl-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide?
N-cyclohexyl-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide has a molecular weight of 304.41 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide is sourced from PubChem (CID 3596457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).