N-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pentanamide

C20H27N5O3S2 — CID 646971

IUPACN-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pentanamide
SMILESCCCCC(=O)Nc1nnc(SCC(=O)N2CCN(c3ccccc3OC)CC2)s1
InChIInChI=1S/C20H27N5O3S2/c1-3-4-9-17(26)21-19-22-23-20(30-19)29-14-18(27)25-12-10-24(11-13-25)15-7-5-6-8-16(15)28-2/h5-8H,3-4,9-14H2,1-2H3,(H,21,22,26)
InChIKeyRPHVQMLEKNJNRP-UHFFFAOYSA-N
MW449.60 g/mol
LogP3.12
Rot. Bonds9

About N-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pentanamide

N-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pentanamide (PubChem CID 646971) has the molecular formula C20H27N5O3S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is N-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pentanamide.

Molecular Properties

Compound NameN-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pentanamide
PubChem CID646971
Molecular FormulaC20H27N5O3S2
Molecular Weight449.60 g/mol
Exact Mass449.16
IUPAC NameN-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pentanamide
SMILESCCCCC(=O)Nc1nnc(SCC(=O)N2CCN(c3ccccc3OC)CC2)s1
InChIInChI=1S/C20H27N5O3S2/c1-3-4-9-17(26)21-19-22-23-20(30-19)29-14-18(27)25-12-10-24(11-13-25)15-7-5-6-8-16(15)28-2/h5-8H,3-4,9-14H2,1-2H3,(H,21,22,26)
InChIKeyRPHVQMLEKNJNRP-UHFFFAOYSA-N
XLogP3.12
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Analyze N-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pentanamide?
The IUPAC name of N-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pentanamide (CID 646971) is N-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pentanamide.
What is the SMILES notation for N-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pentanamide?
The canonical SMILES for N-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pentanamide is CCCCC(=O)Nc1nnc(SCC(=O)N2CCN(c3ccccc3OC)CC2)s1.
What is the InChIKey of N-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pentanamide?
The InChIKey is RPHVQMLEKNJNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3S2/c1-3-4-9-17(26)21-19-22-23-20(30-19)29-14-18(27)25-12-10-24(11-13-25)15-7-5-6-8-16(15)28-2/h5-8H,3-4,9-14H2,1-2H3,(H,21,22,26).
What are the key properties of N-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pentanamide?
N-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pentanamide has a molecular weight of 449.60 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pentanamide is sourced from PubChem (CID 646971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).