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

C11H19N5O3S2 — CID 116640179

IUPACN-[5-[2-(aminomethyl)azepan-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(S(=O)(=O)N2CCCCCC2CN)s1
InChIInChI=1S/C11H19N5O3S2/c1-8(17)13-10-14-15-11(20-10)21(18,19)16-6-4-2-3-5-9(16)7-12/h9H,2-7,12H2,1H3,(H,13,14,17)
InChIKeyGAVSBICDMHMTAM-UHFFFAOYSA-N
MW333.44 g/mol
LogP0.39
Rot. Bonds4

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

N-[5-[2-(aminomethyl)azepan-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 116640179) has the molecular formula C11H19N5O3S2 and a molecular weight of 333.44 g/mol. Its IUPAC name is N-[5-[2-(aminomethyl)azepan-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[2-(aminomethyl)azepan-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID116640179
Molecular FormulaC11H19N5O3S2
Molecular Weight333.44 g/mol
Exact Mass333.09
IUPAC NameN-[5-[2-(aminomethyl)azepan-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(S(=O)(=O)N2CCCCCC2CN)s1
InChIInChI=1S/C11H19N5O3S2/c1-8(17)13-10-14-15-11(20-10)21(18,19)16-6-4-2-3-5-9(16)7-12/h9H,2-7,12H2,1H3,(H,13,14,17)
InChIKeyGAVSBICDMHMTAM-UHFFFAOYSA-N
XLogP0.39
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 50.39
H-Bond Donors ≤ 52
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-[2-(bromomethyl)azepan-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
CID 116639673
N-[5-[2-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
CID 102783714
N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)acetamide
CID 56919403
N-[5-[(2S)-2-ethylpiperidin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide
CID 27242370
N-[5-(3-chloropyrrolidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
CID 113383321
N-[5-[2-(aminomethyl)piperidin-1-yl]sulfonyl-2-methylphenyl]acetamide
CID 119969352
N-[5-(cyclohexylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 100566485
N-[5-[4-(1-chloroethyl)piperidin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
CID 106839517
[(2R)-1-(3-methylpyrazin-2-yl)sulfonylpiperidin-2-yl]methanamine
CID 97162685
N-[4-[2-(aminomethyl)piperidin-1-yl]sulfonyl-2-bromophenyl]acetamide;hydrochloride
CID 120708030
N-[5-[4-(2-oxopropyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
CID 110665646
2-(aminomethyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)piperidine-1-sulfonamide
CID 106089816

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(aminomethyl)azepan-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of N-[5-[2-(aminomethyl)azepan-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide (CID 116640179) is N-[5-[2-(aminomethyl)azepan-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[2-(aminomethyl)azepan-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[2-(aminomethyl)azepan-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide is CC(=O)Nc1nnc(S(=O)(=O)N2CCCCCC2CN)s1.
What is the InChIKey of N-[5-[2-(aminomethyl)azepan-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is GAVSBICDMHMTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O3S2/c1-8(17)13-10-14-15-11(20-10)21(18,19)16-6-4-2-3-5-9(16)7-12/h9H,2-7,12H2,1H3,(H,13,14,17).
What are the key properties of N-[5-[2-(aminomethyl)azepan-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide?
N-[5-[2-(aminomethyl)azepan-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 333.44 g/mol, XLogP of 0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(aminomethyl)azepan-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 116640179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).