N-(2-cyanoethyl)-N-(2,2-dimethylpropyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide

C16H19N3O2S — CID 99701894

IUPACN-(2-cyanoethyl)-N-(2,2-dimethylpropyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
SMILESCC(C)(C)CN(CCC#N)C(=O)c1ccc2[nH]c(=S)oc2c1
InChIInChI=1S/C16H19N3O2S/c1-16(2,3)10-19(8-4-7-17)14(20)11-5-6-12-13(9-11)21-15(22)18-12/h5-6,9H,4,8,10H2,1-3H3,(H,18,22)
InChIKeyMDZIOMODCOTPKD-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.89
Rot. Bonds4

About N-(2-cyanoethyl)-N-(2,2-dimethylpropyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide

N-(2-cyanoethyl)-N-(2,2-dimethylpropyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide (PubChem CID 99701894) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(2,2-dimethylpropyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(2,2-dimethylpropyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
PubChem CID99701894
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC NameN-(2-cyanoethyl)-N-(2,2-dimethylpropyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
SMILESCC(C)(C)CN(CCC#N)C(=O)c1ccc2[nH]c(=S)oc2c1
InChIInChI=1S/C16H19N3O2S/c1-16(2,3)10-19(8-4-7-17)14(20)11-5-6-12-13(9-11)21-15(22)18-12/h5-6,9H,4,8,10H2,1-3H3,(H,18,22)
InChIKeyMDZIOMODCOTPKD-UHFFFAOYSA-N
XLogP3.89
TPSA73.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 10313682
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N-(4-acetylphenyl)-3-(2-thioxo-1,3-benzoxazol-3(2H)-yl)propanamide
CID 5122820
O-[2-(1,3-dioxoisoindolin-2-yl)ethyl] N-(2-methoxyphenyl)carbamothioate
CID 5278671
2-Benzoxazolinone, 6-(3-(dimethylamino)propionyl)-3-methyl-, hydrochloride
CID 43018
2-Benzoxazolinone, 3-methyl-6-(3-piperidinopropionyl)-, hydrochloride
CID 43020
N-(4-acetylphenyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 3163768
6-(3-(piperazin-1-yl)propanoyl)benzo(d)oxazol-2(3H)-one
CID 59474101
4-acetamido-N,N-dimethyl-3-(trifluoromethoxy)benzamide
CID 132006864

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(2,2-dimethylpropyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-N-(2,2-dimethylpropyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide (CID 99701894) is N-(2-cyanoethyl)-N-(2,2-dimethylpropyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(2,2-dimethylpropyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(2,2-dimethylpropyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide is CC(C)(C)CN(CCC#N)C(=O)c1ccc2[nH]c(=S)oc2c1.
What is the InChIKey of N-(2-cyanoethyl)-N-(2,2-dimethylpropyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
The InChIKey is MDZIOMODCOTPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-16(2,3)10-19(8-4-7-17)14(20)11-5-6-12-13(9-11)21-15(22)18-12/h5-6,9H,4,8,10H2,1-3H3,(H,18,22).
What are the key properties of N-(2-cyanoethyl)-N-(2,2-dimethylpropyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
N-(2-cyanoethyl)-N-(2,2-dimethylpropyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide has a molecular weight of 317.41 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(2,2-dimethylpropyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 99701894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).