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

C14H12N4O2S — CID 96568436

IUPACN,N-bis(2-cyanoethyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
SMILESN#CCCN(CCC#N)C(=O)c1ccc2[nH]c(=S)oc2c1
InChIInChI=1S/C14H12N4O2S/c15-5-1-7-18(8-2-6-16)13(19)10-3-4-11-12(9-10)20-14(21)17-11/h3-4,9H,1-2,7-8H2,(H,17,21)
InChIKeyVTDJYEJNVIZVSR-UHFFFAOYSA-N
MW300.34 g/mol
LogP2.76
Rot. Bonds5

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

N,N-bis(2-cyanoethyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide (PubChem CID 96568436) has the molecular formula C14H12N4O2S and a molecular weight of 300.34 g/mol. Its IUPAC name is N,N-bis(2-cyanoethyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound NameN,N-bis(2-cyanoethyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
PubChem CID96568436
Molecular FormulaC14H12N4O2S
Molecular Weight300.34 g/mol
Exact Mass300.07
IUPAC NameN,N-bis(2-cyanoethyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
SMILESN#CCCN(CCC#N)C(=O)c1ccc2[nH]c(=S)oc2c1
InChIInChI=1S/C14H12N4O2S/c15-5-1-7-18(8-2-6-16)13(19)10-3-4-11-12(9-10)20-14(21)17-11/h3-4,9H,1-2,7-8H2,(H,17,21)
InChIKeyVTDJYEJNVIZVSR-UHFFFAOYSA-N
XLogP2.76
TPSA96.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.76
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

6-(1-Oxopropyl)-2(3H)-benzoxazolone
CID 3042947
2-{[3-(2-thioxo-1,3-benzoxazol-3(2H)-yl)propanoyl]amino}benzamide
CID 3712568
Methyl 2-mercaptobenzo[d]oxazole-6-carboxylate
CID 45789990
2(3H)-Benzoxazolone, 6-(1-oxobutyl)-
CID 3054044
N-(4-acetylphenyl)-3-(2-thioxo-1,3-benzoxazol-3(2H)-yl)propanamide
CID 5122820
2-Benzoxazolinone, 6-(3-(dimethylamino)propionyl)-3-methyl-, hydrochloride
CID 43018
2-Benzoxazolinone, 3-methyl-6-(3-piperidinopropionyl)-, hydrochloride
CID 43020
6-(3-(piperazin-1-yl)propanoyl)benzo(d)oxazol-2(3H)-one
CID 59474101
4-acetamido-N,N-dimethyl-3-(trifluoromethoxy)benzamide
CID 132006864
6-Acetyl-3-(2-dimethylaminoethyl)-1,3-benzoxazol-2-one
CID 391456
N-(1-(1-(L-alanyl)piperidin-4-yl)ethyl)-2-oxo-2,3-dihydrobenzo[d]oxazole-6-carboxamide
CID 118946406
N-((1r,4r)-4-aminocyclohexyl)-2-oxo-2,3-dihydrobenzo[d]oxazole-6-carboxamide
CID 132219766

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-cyanoethyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
The IUPAC name of N,N-bis(2-cyanoethyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide (CID 96568436) is N,N-bis(2-cyanoethyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for N,N-bis(2-cyanoethyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for N,N-bis(2-cyanoethyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide is N#CCCN(CCC#N)C(=O)c1ccc2[nH]c(=S)oc2c1.
What is the InChIKey of N,N-bis(2-cyanoethyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
The InChIKey is VTDJYEJNVIZVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2S/c15-5-1-7-18(8-2-6-16)13(19)10-3-4-11-12(9-10)20-14(21)17-11/h3-4,9H,1-2,7-8H2,(H,17,21).
What are the key properties of N,N-bis(2-cyanoethyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
N,N-bis(2-cyanoethyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide has a molecular weight of 300.34 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-cyanoethyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 96568436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).