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

C16H15N3O2S — CID 15996984

IUPACN-(pyridin-2-ylmethyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide
SMILESO=C(CCn1c(=S)oc2ccccc21)NCc1ccccn1
InChIInChI=1S/C16H15N3O2S/c20-15(18-11-12-5-3-4-9-17-12)8-10-19-13-6-1-2-7-14(13)21-16(19)22/h1-7,9H,8,10-11H2,(H,18,20)
InChIKeyNDLWBOCFQOBWKE-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.07
Rot. Bonds5

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

N-(pyridin-2-ylmethyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide (PubChem CID 15996984) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is N-(pyridin-2-ylmethyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide.

Molecular Properties

Compound NameN-(pyridin-2-ylmethyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide
PubChem CID15996984
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC NameN-(pyridin-2-ylmethyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide
SMILESO=C(CCn1c(=S)oc2ccccc21)NCc1ccccn1
InChIInChI=1S/C16H15N3O2S/c20-15(18-11-12-5-3-4-9-17-12)8-10-19-13-6-1-2-7-14(13)21-16(19)22/h1-7,9H,8,10-11H2,(H,18,20)
InChIKeyNDLWBOCFQOBWKE-UHFFFAOYSA-N
XLogP3.07
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-methoxyphenyl)methyl]-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide
CID 938798
3-(4-methylpyrazol-1-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 87039778
3-iodo-N-(pyridin-2-ylmethyl)propanamide
CID 163408162
N,N'-bis(pyridin-2-ylmethyl)heptanediamide;molecular hydrogen
CID 143988612
N-prop-2-enyl-N'-(pyridin-2-ylmethyl)butanediamide
CID 51362589
3-(4-formylpiperazin-1-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 109017955
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 35322613
N-(3-hydroxy-2-pyridinyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 30161577
3-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 3665065
3-(2-oxo-1,3-benzoxazol-3-yl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)propanamide
CID 55810195
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide
CID 3235668
N-[(4-cyanophenyl)methyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 52571612

Frequently Asked Questions

What is the IUPAC name of N-(pyridin-2-ylmethyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide?
The IUPAC name of N-(pyridin-2-ylmethyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide (CID 15996984) is N-(pyridin-2-ylmethyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide.
What is the SMILES notation for N-(pyridin-2-ylmethyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide?
The canonical SMILES for N-(pyridin-2-ylmethyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide is O=C(CCn1c(=S)oc2ccccc21)NCc1ccccn1.
What is the InChIKey of N-(pyridin-2-ylmethyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide?
The InChIKey is NDLWBOCFQOBWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c20-15(18-11-12-5-3-4-9-17-12)8-10-19-13-6-1-2-7-14(13)21-16(19)22/h1-7,9H,8,10-11H2,(H,18,20).
What are the key properties of N-(pyridin-2-ylmethyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide?
N-(pyridin-2-ylmethyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide has a molecular weight of 313.38 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-2-ylmethyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide is sourced from PubChem (CID 15996984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).