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

C17H22N2O2S — CID 3617496

IUPACN-cycloheptyl-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide
SMILESO=C(CCn1c(=S)oc2ccccc21)NC1CCCCCC1
InChIInChI=1S/C17H22N2O2S/c20-16(18-13-7-3-1-2-4-8-13)11-12-19-14-9-5-6-10-15(14)21-17(19)22/h5-6,9-10,13H,1-4,7-8,11-12H2,(H,18,20)
InChIKeyIBWZSTQHBUKDHU-UHFFFAOYSA-N
MW318.44 g/mol
LogP4.19
Rot. Bonds4

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

N-cycloheptyl-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide (PubChem CID 3617496) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is N-cycloheptyl-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide.

Molecular Properties

Compound NameN-cycloheptyl-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide
PubChem CID3617496
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC NameN-cycloheptyl-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide
SMILESO=C(CCn1c(=S)oc2ccccc21)NC1CCCCCC1
InChIInChI=1S/C17H22N2O2S/c20-16(18-13-7-3-1-2-4-8-13)11-12-19-14-9-5-6-10-15(14)21-17(19)22/h5-6,9-10,13H,1-4,7-8,11-12H2,(H,18,20)
InChIKeyIBWZSTQHBUKDHU-UHFFFAOYSA-N
XLogP4.19
TPSA47.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 54.19
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-cycloheptyl-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide?
The IUPAC name of N-cycloheptyl-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide (CID 3617496) is N-cycloheptyl-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide.
What is the SMILES notation for N-cycloheptyl-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide?
The canonical SMILES for N-cycloheptyl-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide is O=C(CCn1c(=S)oc2ccccc21)NC1CCCCCC1.
What is the InChIKey of N-cycloheptyl-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide?
The InChIKey is IBWZSTQHBUKDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c20-16(18-13-7-3-1-2-4-8-13)11-12-19-14-9-5-6-10-15(14)21-17(19)22/h5-6,9-10,13H,1-4,7-8,11-12H2,(H,18,20).
What are the key properties of N-cycloheptyl-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide?
N-cycloheptyl-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide has a molecular weight of 318.44 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide is sourced from PubChem (CID 3617496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).