N-cyclopropyl-2-[4-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]propanamide

C21H29N5O2S — CID 112806887

IUPACN-cyclopropyl-2-[4-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]propanamide
SMILESCC(C(=O)NC1CC1)N1CCN(Cc2nnc(-c3cc4c(s3)CCCC4)o2)CC1
InChIInChI=1S/C21H29N5O2S/c1-14(20(27)22-16-6-7-16)26-10-8-25(9-11-26)13-19-23-24-21(28-19)18-12-15-4-2-3-5-17(15)29-18/h12,14,16H,2-11,13H2,1H3,(H,22,27)
InChIKeySPNYGNVYVDFGKA-UHFFFAOYSA-N
MW415.56 g/mol
LogP2.46
Rot. Bonds6

About N-cyclopropyl-2-[4-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]propanamide

N-cyclopropyl-2-[4-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]propanamide (PubChem CID 112806887) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is N-cyclopropyl-2-[4-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[4-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]propanamide
PubChem CID112806887
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC NameN-cyclopropyl-2-[4-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]propanamide
SMILESCC(C(=O)NC1CC1)N1CCN(Cc2nnc(-c3cc4c(s3)CCCC4)o2)CC1
InChIInChI=1S/C21H29N5O2S/c1-14(20(27)22-16-6-7-16)26-10-8-25(9-11-26)13-19-23-24-21(28-19)18-12-15-4-2-3-5-17(15)29-18/h12,14,16H,2-11,13H2,1H3,(H,22,27)
InChIKeySPNYGNVYVDFGKA-UHFFFAOYSA-N
XLogP2.46
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-cyclopropyl-2-[4-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[4-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]propanamide?
The IUPAC name of N-cyclopropyl-2-[4-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]propanamide (CID 112806887) is N-cyclopropyl-2-[4-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]propanamide.
What is the SMILES notation for N-cyclopropyl-2-[4-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]propanamide?
The canonical SMILES for N-cyclopropyl-2-[4-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]propanamide is CC(C(=O)NC1CC1)N1CCN(Cc2nnc(-c3cc4c(s3)CCCC4)o2)CC1.
What is the InChIKey of N-cyclopropyl-2-[4-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]propanamide?
The InChIKey is SPNYGNVYVDFGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-14(20(27)22-16-6-7-16)26-10-8-25(9-11-26)13-19-23-24-21(28-19)18-12-15-4-2-3-5-17(15)29-18/h12,14,16H,2-11,13H2,1H3,(H,22,27).
What are the key properties of N-cyclopropyl-2-[4-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]propanamide?
N-cyclopropyl-2-[4-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]propanamide has a molecular weight of 415.56 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[4-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 112806887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).