N-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide

C19H24N4O4S — CID 4144964

IUPACN-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCc2nnc(SCC(=O)NC3CCCCC3)o2)cc1
InChIInChI=1S/C19H24N4O4S/c1-26-15-9-7-13(8-10-15)18(25)20-11-17-22-23-19(27-17)28-12-16(24)21-14-5-3-2-4-6-14/h7-10,14H,2-6,11-12H2,1H3,(H,20,25)(H,21,24)
InChIKeyZGHMNXMCIFUNPV-UHFFFAOYSA-N
MW404.49 g/mol
LogP2.55
Rot. Bonds8

About N-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide

N-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide (PubChem CID 4144964) has the molecular formula C19H24N4O4S and a molecular weight of 404.49 g/mol. Its IUPAC name is N-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide
PubChem CID4144964
Molecular FormulaC19H24N4O4S
Molecular Weight404.49 g/mol
Exact Mass404.15
IUPAC NameN-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCc2nnc(SCC(=O)NC3CCCCC3)o2)cc1
InChIInChI=1S/C19H24N4O4S/c1-26-15-9-7-13(8-10-15)18(25)20-11-17-22-23-19(27-17)28-12-16(24)21-14-5-3-2-4-6-14/h7-10,14H,2-6,11-12H2,1H3,(H,20,25)(H,21,24)
InChIKeyZGHMNXMCIFUNPV-UHFFFAOYSA-N
XLogP2.55
TPSA106.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide?
The IUPAC name of N-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide (CID 4144964) is N-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide.
What is the SMILES notation for N-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide?
The canonical SMILES for N-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide is COc1ccc(C(=O)NCc2nnc(SCC(=O)NC3CCCCC3)o2)cc1.
What is the InChIKey of N-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide?
The InChIKey is ZGHMNXMCIFUNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4S/c1-26-15-9-7-13(8-10-15)18(25)20-11-17-22-23-19(27-17)28-12-16(24)21-14-5-3-2-4-6-14/h7-10,14H,2-6,11-12H2,1H3,(H,20,25)(H,21,24).
What are the key properties of N-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide?
N-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide has a molecular weight of 404.49 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide is sourced from PubChem (CID 4144964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).