2,2-dimethyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide

C16H21N3OS2 — CID 17320877

IUPAC2,2-dimethyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCC(C)(C)C(=O)Nc1nnc(SCCCc2ccccc2)s1
InChIInChI=1S/C16H21N3OS2/c1-16(2,3)13(20)17-14-18-19-15(22-14)21-11-7-10-12-8-5-4-6-9-12/h4-6,8-9H,7,10-11H2,1-3H3,(H,17,18,20)
InChIKeyFDQMWEMCOKZSCJ-UHFFFAOYSA-N
MW335.50 g/mol
LogP4.25
Rot. Bonds6

About 2,2-dimethyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide

2,2-dimethyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 17320877) has the molecular formula C16H21N3OS2 and a molecular weight of 335.50 g/mol. Its IUPAC name is 2,2-dimethyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID17320877
Molecular FormulaC16H21N3OS2
Molecular Weight335.50 g/mol
Exact Mass335.11
IUPAC Name2,2-dimethyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCC(C)(C)C(=O)Nc1nnc(SCCCc2ccccc2)s1
InChIInChI=1S/C16H21N3OS2/c1-16(2,3)13(20)17-14-18-19-15(22-14)21-11-7-10-12-8-5-4-6-9-12/h4-6,8-9H,7,10-11H2,1-3H3,(H,17,18,20)
InChIKeyFDQMWEMCOKZSCJ-UHFFFAOYSA-N
XLogP4.25
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.50
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2,2-dimethylpropanamide
CID 3591785
(E)-3-phenyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 17320582
2-(4-bromophenyl)-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 17320539
2-fluoro-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17319852
N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-propylsulfanylbenzamide
CID 17321823
3-phenyl-N-[5-(2-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 42667066
2-(1,3-dioxoisoindol-2-yl)-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 17320813
4-nitro-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17319561
5-methyl-3-phenyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,2-oxazole-4-carboxamide
CID 17320867
2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 17321788
N-[5-[(2,6-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
CID 42805505
3-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
CID 25499126

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide (CID 17320877) is 2,2-dimethyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide is CC(C)(C)C(=O)Nc1nnc(SCCCc2ccccc2)s1.
What is the InChIKey of 2,2-dimethyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is FDQMWEMCOKZSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS2/c1-16(2,3)13(20)17-14-18-19-15(22-14)21-11-7-10-12-8-5-4-6-9-12/h4-6,8-9H,7,10-11H2,1-3H3,(H,17,18,20).
What are the key properties of 2,2-dimethyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide?
2,2-dimethyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 335.50 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 17320877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).