N-[5-[4-(2,2-dimethylpropyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide

C13H23N5O3S2 — CID 110308658

IUPACN-[5-[4-(2,2-dimethylpropyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(S(=O)(=O)N2CCN(CC(C)(C)C)CC2)s1
InChIInChI=1S/C13H23N5O3S2/c1-10(19)14-11-15-16-12(22-11)23(20,21)18-7-5-17(6-8-18)9-13(2,3)4/h5-9H2,1-4H3,(H,14,15,19)
InChIKeyOHCHYFYCLXXUMB-UHFFFAOYSA-N
MW361.49 g/mol
LogP0.85
Rot. Bonds4

About N-[5-[4-(2,2-dimethylpropyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide

N-[5-[4-(2,2-dimethylpropyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 110308658) has the molecular formula C13H23N5O3S2 and a molecular weight of 361.49 g/mol. Its IUPAC name is N-[5-[4-(2,2-dimethylpropyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[4-(2,2-dimethylpropyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID110308658
Molecular FormulaC13H23N5O3S2
Molecular Weight361.49 g/mol
Exact Mass361.12
IUPAC NameN-[5-[4-(2,2-dimethylpropyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(S(=O)(=O)N2CCN(CC(C)(C)C)CC2)s1
InChIInChI=1S/C13H23N5O3S2/c1-10(19)14-11-15-16-12(22-11)23(20,21)18-7-5-17(6-8-18)9-13(2,3)4/h5-9H2,1-4H3,(H,14,15,19)
InChIKeyOHCHYFYCLXXUMB-UHFFFAOYSA-N
XLogP0.85
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[4-(2-oxopropyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
CID 110665646
N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)acetamide
CID 56919403
N-[5-[4-[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
CID 110659049
N-[5-(3-chloropyrrolidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
CID 113383321
N-[5-[4-(1-chloroethyl)piperidin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
CID 106839517
N-[5-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
CID 110300305
N-[5-(1,3-oxazinan-3-ylsulfonyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 110739746
N-[5-[4-[2-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
CID 110659337
(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylazanide
CID 24906315
N-[5-(4-methyl-3-phenylpiperazin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
CID 110418588
N-[5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 56920904
N-[5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]propanamide
CID 100769985

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(2,2-dimethylpropyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of N-[5-[4-(2,2-dimethylpropyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide (CID 110308658) is N-[5-[4-(2,2-dimethylpropyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[4-(2,2-dimethylpropyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[4-(2,2-dimethylpropyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide is CC(=O)Nc1nnc(S(=O)(=O)N2CCN(CC(C)(C)C)CC2)s1.
What is the InChIKey of N-[5-[4-(2,2-dimethylpropyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is OHCHYFYCLXXUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O3S2/c1-10(19)14-11-15-16-12(22-11)23(20,21)18-7-5-17(6-8-18)9-13(2,3)4/h5-9H2,1-4H3,(H,14,15,19).
What are the key properties of N-[5-[4-(2,2-dimethylpropyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide?
N-[5-[4-(2,2-dimethylpropyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 361.49 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(2,2-dimethylpropyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 110308658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).