N-(cyanomethyl)-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide

C17H15N5O2S2 — CID 29432768

IUPACN-(cyanomethyl)-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide
SMILESCc1nc(Cc2nnc(SCC(=O)N(CC#N)c3ccccc3)o2)cs1
InChIInChI=1S/C17H15N5O2S2/c1-12-19-13(10-25-12)9-15-20-21-17(24-15)26-11-16(23)22(8-7-18)14-5-3-2-4-6-14/h2-6,10H,8-9,11H2,1H3
InChIKeyVMAIMBNZKMAAMW-UHFFFAOYSA-N
MW385.47 g/mol
LogP3.07
Rot. Bonds7

About N-(cyanomethyl)-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide

N-(cyanomethyl)-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide (PubChem CID 29432768) has the molecular formula C17H15N5O2S2 and a molecular weight of 385.47 g/mol. Its IUPAC name is N-(cyanomethyl)-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide
PubChem CID29432768
Molecular FormulaC17H15N5O2S2
Molecular Weight385.47 g/mol
Exact Mass385.07
IUPAC NameN-(cyanomethyl)-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide
SMILESCc1nc(Cc2nnc(SCC(=O)N(CC#N)c3ccccc3)o2)cs1
InChIInChI=1S/C17H15N5O2S2/c1-12-19-13(10-25-12)9-15-20-21-17(24-15)26-11-16(23)22(8-7-18)14-5-3-2-4-6-14/h2-6,10H,8-9,11H2,1H3
InChIKeyVMAIMBNZKMAAMW-UHFFFAOYSA-N
XLogP3.07
TPSA95.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of N-(cyanomethyl)-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide (CID 29432768) is N-(cyanomethyl)-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for N-(cyanomethyl)-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for N-(cyanomethyl)-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide is Cc1nc(Cc2nnc(SCC(=O)N(CC#N)c3ccccc3)o2)cs1.
What is the InChIKey of N-(cyanomethyl)-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is VMAIMBNZKMAAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2S2/c1-12-19-13(10-25-12)9-15-20-21-17(24-15)26-11-16(23)22(8-7-18)14-5-3-2-4-6-14/h2-6,10H,8-9,11H2,1H3.
What are the key properties of N-(cyanomethyl)-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide?
N-(cyanomethyl)-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 385.47 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 29432768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).