N-butyl-2-[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]acetamide

C13H22ClN5OS — CID 43013261

IUPACN-butyl-2-[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]acetamide
SMILESCCCCNC(=O)CN1CCN(Cc2nnsc2Cl)CC1
InChIInChI=1S/C13H22ClN5OS/c1-2-3-4-15-12(20)10-19-7-5-18(6-8-19)9-11-13(14)21-17-16-11/h2-10H2,1H3,(H,15,20)
InChIKeyICINFCXTMVCNTA-UHFFFAOYSA-N
MW331.87 g/mol
LogP1.23
Rot. Bonds7

About N-butyl-2-[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]acetamide

N-butyl-2-[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]acetamide (PubChem CID 43013261) has the molecular formula C13H22ClN5OS and a molecular weight of 331.87 g/mol. Its IUPAC name is N-butyl-2-[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]acetamide
PubChem CID43013261
Molecular FormulaC13H22ClN5OS
Molecular Weight331.87 g/mol
Exact Mass331.12
IUPAC NameN-butyl-2-[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]acetamide
SMILESCCCCNC(=O)CN1CCN(Cc2nnsc2Cl)CC1
InChIInChI=1S/C13H22ClN5OS/c1-2-3-4-15-12(20)10-19-7-5-18(6-8-19)9-11-13(14)21-17-16-11/h2-10H2,1H3,(H,15,20)
InChIKeyICINFCXTMVCNTA-UHFFFAOYSA-N
XLogP1.23
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-butyl-2-[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]acetamide (CID 43013261) is N-butyl-2-[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-butyl-2-[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-butyl-2-[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]acetamide is CCCCNC(=O)CN1CCN(Cc2nnsc2Cl)CC1.
What is the InChIKey of N-butyl-2-[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]acetamide?
The InChIKey is ICINFCXTMVCNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN5OS/c1-2-3-4-15-12(20)10-19-7-5-18(6-8-19)9-11-13(14)21-17-16-11/h2-10H2,1H3,(H,15,20).
What are the key properties of N-butyl-2-[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]acetamide?
N-butyl-2-[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]acetamide has a molecular weight of 331.87 g/mol, XLogP of 1.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 43013261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).