2-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]pentanethioamide

C13H20N4OS2 — CID 63343943

IUPAC2-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]pentanethioamide
SMILESCCCC(C(N)=S)N1CCN(C(=O)c2cscn2)CC1
InChIInChI=1S/C13H20N4OS2/c1-2-3-11(12(14)19)16-4-6-17(7-5-16)13(18)10-8-20-9-15-10/h8-9,11H,2-7H2,1H3,(H2,14,19)
InChIKeyTXTJRCRDHMZVCA-UHFFFAOYSA-N
MW312.46 g/mol
LogP1.36
Rot. Bonds5

About 2-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]pentanethioamide

2-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]pentanethioamide (PubChem CID 63343943) has the molecular formula C13H20N4OS2 and a molecular weight of 312.46 g/mol. Its IUPAC name is 2-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]pentanethioamide.

Molecular Properties

Compound Name2-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]pentanethioamide
PubChem CID63343943
Molecular FormulaC13H20N4OS2
Molecular Weight312.46 g/mol
Exact Mass312.11
IUPAC Name2-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]pentanethioamide
SMILESCCCC(C(N)=S)N1CCN(C(=O)c2cscn2)CC1
InChIInChI=1S/C13H20N4OS2/c1-2-3-11(12(14)19)16-4-6-17(7-5-16)13(18)10-8-20-9-15-10/h8-9,11H,2-7H2,1H3,(H2,14,19)
InChIKeyTXTJRCRDHMZVCA-UHFFFAOYSA-N
XLogP1.36
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(pyridazine-4-carbonyl)piperazin-1-yl]pentanethioamide
CID 104670470
ethyl 4-(1,3-thiazole-4-carbonyl)piperazine-1-carboxylate
CID 55143433
2-ethyl-1-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]butan-1-one
CID 110646105
(3-propylpyrrolidin-1-yl)-(1,3-thiazol-4-yl)methanone
CID 115667248
4-methyl-1-(1,3-thiazole-4-carbonyl)piperidine-4-carbothioamide
CID 107161029
[4-(dimethylamino)piperidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 63037207
4-(1-amino-1-sulfanylidenepentan-2-yl)-N,N-diethylpiperazine-1-carboxamide
CID 79162161
azocan-1-yl(1,3-thiazol-4-yl)methanone
CID 62045313
4-(1,3-thiazole-4-carbonyl)morpholine-2-carbothioamide
CID 79674305
[(3S)-3-methylpyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 143704110
4-(1-amino-1-sulfanylidenepentan-2-yl)-N-tert-butylpiperazine-1-carboxamide
CID 63341503
[3-(methylaminomethyl)pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 63263187

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]pentanethioamide?
The IUPAC name of 2-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]pentanethioamide (CID 63343943) is 2-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]pentanethioamide.
What is the SMILES notation for 2-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]pentanethioamide?
The canonical SMILES for 2-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]pentanethioamide is CCCC(C(N)=S)N1CCN(C(=O)c2cscn2)CC1.
What is the InChIKey of 2-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]pentanethioamide?
The InChIKey is TXTJRCRDHMZVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4OS2/c1-2-3-11(12(14)19)16-4-6-17(7-5-16)13(18)10-8-20-9-15-10/h8-9,11H,2-7H2,1H3,(H2,14,19).
What are the key properties of 2-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]pentanethioamide?
2-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]pentanethioamide has a molecular weight of 312.46 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]pentanethioamide is sourced from PubChem (CID 63343943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).