N-(1-cyanocyclopropyl)-2-[5-[[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide

C20H17N7O2S — CID 70801236

IUPACN-(1-cyanocyclopropyl)-2-[5-[[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide
SMILESCn1cc(-c2ccc3sc(Cc4nnc(CC(=O)NC5(C#N)CC5)o4)nc3c2)cn1
InChIInChI=1S/C20H17N7O2S/c1-27-10-13(9-22-27)12-2-3-15-14(6-12)23-19(30-15)8-18-26-25-17(29-18)7-16(28)24-20(11-21)4-5-20/h2-3,6,9-10H,4-5,7-8H2,1H3,(H,24,28)
InChIKeyXGIFOCZIFOTCPD-UHFFFAOYSA-N
MW419.47 g/mol
LogP2.39
Rot. Bonds6

About N-(1-cyanocyclopropyl)-2-[5-[[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide

N-(1-cyanocyclopropyl)-2-[5-[[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide (PubChem CID 70801236) has the molecular formula C20H17N7O2S and a molecular weight of 419.47 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-2-[5-[[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-(1-cyanocyclopropyl)-2-[5-[[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide
PubChem CID70801236
Molecular FormulaC20H17N7O2S
Molecular Weight419.47 g/mol
Exact Mass419.12
IUPAC NameN-(1-cyanocyclopropyl)-2-[5-[[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide
SMILESCn1cc(-c2ccc3sc(Cc4nnc(CC(=O)NC5(C#N)CC5)o4)nc3c2)cn1
InChIInChI=1S/C20H17N7O2S/c1-27-10-13(9-22-27)12-2-3-15-14(6-12)23-19(30-15)8-18-26-25-17(29-18)7-16(28)24-20(11-21)4-5-20/h2-3,6,9-10H,4-5,7-8H2,1H3,(H,24,28)
InChIKeyXGIFOCZIFOTCPD-UHFFFAOYSA-N
XLogP2.39
TPSA122.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-2-[5-[[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide?
The IUPAC name of N-(1-cyanocyclopropyl)-2-[5-[[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide (CID 70801236) is N-(1-cyanocyclopropyl)-2-[5-[[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide.
What is the SMILES notation for N-(1-cyanocyclopropyl)-2-[5-[[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide?
The canonical SMILES for N-(1-cyanocyclopropyl)-2-[5-[[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide is Cn1cc(-c2ccc3sc(Cc4nnc(CC(=O)NC5(C#N)CC5)o4)nc3c2)cn1.
What is the InChIKey of N-(1-cyanocyclopropyl)-2-[5-[[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide?
The InChIKey is XGIFOCZIFOTCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7O2S/c1-27-10-13(9-22-27)12-2-3-15-14(6-12)23-19(30-15)8-18-26-25-17(29-18)7-16(28)24-20(11-21)4-5-20/h2-3,6,9-10H,4-5,7-8H2,1H3,(H,24,28).
What are the key properties of N-(1-cyanocyclopropyl)-2-[5-[[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide?
N-(1-cyanocyclopropyl)-2-[5-[[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide has a molecular weight of 419.47 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclopropyl)-2-[5-[[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide is sourced from PubChem (CID 70801236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).