N-(4,4-dimethylpentyl)-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide

C14H23N5OS — CID 110421690

IUPACN-(4,4-dimethylpentyl)-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide
SMILESCc1nnc2sc(CCC(=O)NCCCC(C)(C)C)nn12
InChIInChI=1S/C14H23N5OS/c1-10-16-17-13-19(10)18-12(21-13)7-6-11(20)15-9-5-8-14(2,3)4/h5-9H2,1-4H3,(H,15,20)
InChIKeyBZIDGISRABJSPS-UHFFFAOYSA-N
MW309.44 g/mol
LogP2.37
Rot. Bonds6

About N-(4,4-dimethylpentyl)-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide

N-(4,4-dimethylpentyl)-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide (PubChem CID 110421690) has the molecular formula C14H23N5OS and a molecular weight of 309.44 g/mol. Its IUPAC name is N-(4,4-dimethylpentyl)-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide.

Molecular Properties

Compound NameN-(4,4-dimethylpentyl)-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide
PubChem CID110421690
Molecular FormulaC14H23N5OS
Molecular Weight309.44 g/mol
Exact Mass309.16
IUPAC NameN-(4,4-dimethylpentyl)-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide
SMILESCc1nnc2sc(CCC(=O)NCCCC(C)(C)C)nn12
InChIInChI=1S/C14H23N5OS/c1-10-16-17-13-19(10)18-12(21-13)7-6-11(20)15-9-5-8-14(2,3)4/h5-9H2,1-4H3,(H,15,20)
InChIKeyBZIDGISRABJSPS-UHFFFAOYSA-N
XLogP2.37
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 52.37
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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Related Compounds

N-(3-methoxypropyl)-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide
CID 110385533
N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide
CID 110427112
3-methyl-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]butanamide
CID 110400868
N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]butanamide
CID 110401028
N-pentyl-3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide
CID 110386042
N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide
CID 110614633
N-(4-bromophenyl)-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide
CID 110385567
N-[2-(4-methylpiperidin-1-yl)propyl]-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide
CID 110620712
3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-pyridin-2-ylpropanamide
CID 110675483
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide
CID 110408494
ethyl 4-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoyl]piperazine-1-carboxylate
CID 110385547
N-(3-methylbutyl)-3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide
CID 110386041

Frequently Asked Questions

What is the IUPAC name of N-(4,4-dimethylpentyl)-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide?
The IUPAC name of N-(4,4-dimethylpentyl)-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide (CID 110421690) is N-(4,4-dimethylpentyl)-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide.
What is the SMILES notation for N-(4,4-dimethylpentyl)-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide?
The canonical SMILES for N-(4,4-dimethylpentyl)-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide is Cc1nnc2sc(CCC(=O)NCCCC(C)(C)C)nn12.
What is the InChIKey of N-(4,4-dimethylpentyl)-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide?
The InChIKey is BZIDGISRABJSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5OS/c1-10-16-17-13-19(10)18-12(21-13)7-6-11(20)15-9-5-8-14(2,3)4/h5-9H2,1-4H3,(H,15,20).
What are the key properties of N-(4,4-dimethylpentyl)-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide?
N-(4,4-dimethylpentyl)-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide has a molecular weight of 309.44 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-dimethylpentyl)-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide is sourced from PubChem (CID 110421690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).