N-[[5-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4-dimethoxybenzamide

C18H20N6O5S2 — CID 4103229

IUPACN-[[5-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4-dimethoxybenzamide
SMILESCCc1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccc(OC)c(OC)c3)o2)s1
InChIInChI=1S/C18H20N6O5S2/c1-4-15-22-23-17(31-15)20-13(25)9-30-18-24-21-14(29-18)8-19-16(26)10-5-6-11(27-2)12(7-10)28-3/h5-7H,4,8-9H2,1-3H3,(H,19,26)(H,20,23,25)
InChIKeyJWVKEXPNGXFJBK-UHFFFAOYSA-N
MW464.53 g/mol
LogP2.16
Rot. Bonds10

About N-[[5-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4-dimethoxybenzamide

N-[[5-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4-dimethoxybenzamide (PubChem CID 4103229) has the molecular formula C18H20N6O5S2 and a molecular weight of 464.53 g/mol. Its IUPAC name is N-[[5-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[5-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4-dimethoxybenzamide
PubChem CID4103229
Molecular FormulaC18H20N6O5S2
Molecular Weight464.53 g/mol
Exact Mass464.09
IUPAC NameN-[[5-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4-dimethoxybenzamide
SMILESCCc1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccc(OC)c(OC)c3)o2)s1
InChIInChI=1S/C18H20N6O5S2/c1-4-15-22-23-17(31-15)20-13(25)9-30-18-24-21-14(29-18)8-19-16(26)10-5-6-11(27-2)12(7-10)28-3/h5-7H,4,8-9H2,1-3H3,(H,19,26)(H,20,23,25)
InChIKeyJWVKEXPNGXFJBK-UHFFFAOYSA-N
XLogP2.16
TPSA141.36 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.53
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[[5-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4-dimethoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[[5-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4-dimethoxybenzamide (CID 4103229) is N-[[5-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[[5-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[[5-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4-dimethoxybenzamide is CCc1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccc(OC)c(OC)c3)o2)s1.
What is the InChIKey of N-[[5-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4-dimethoxybenzamide?
The InChIKey is JWVKEXPNGXFJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O5S2/c1-4-15-22-23-17(31-15)20-13(25)9-30-18-24-21-14(29-18)8-19-16(26)10-5-6-11(27-2)12(7-10)28-3/h5-7H,4,8-9H2,1-3H3,(H,19,26)(H,20,23,25).
What are the key properties of N-[[5-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4-dimethoxybenzamide?
N-[[5-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4-dimethoxybenzamide has a molecular weight of 464.53 g/mol, XLogP of 2.16, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 4103229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).