(2S)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethylhexanamide

C17H22ClN3OS — CID 7322467

IUPAC(2S)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethylhexanamide
SMILESCCCC[C@H](CC)C(=O)Nc1nnc(Cc2ccc(Cl)cc2)s1
InChIInChI=1S/C17H22ClN3OS/c1-3-5-6-13(4-2)16(22)19-17-21-20-15(23-17)11-12-7-9-14(18)10-8-12/h7-10,13H,3-6,11H2,1-2H3,(H,19,21,22)/t13-/m0/s1
InChIKeyVEGKUQYEWRBROC-ZDUSSCGKSA-N
MW351.90 g/mol
LogP4.94
Rot. Bonds8

About (2S)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethylhexanamide

(2S)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethylhexanamide (PubChem CID 7322467) has the molecular formula C17H22ClN3OS and a molecular weight of 351.90 g/mol. Its IUPAC name is (2S)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethylhexanamide.

Molecular Properties

Compound Name(2S)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethylhexanamide
PubChem CID7322467
Molecular FormulaC17H22ClN3OS
Molecular Weight351.90 g/mol
Exact Mass351.12
IUPAC Name(2S)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethylhexanamide
SMILESCCCC[C@H](CC)C(=O)Nc1nnc(Cc2ccc(Cl)cc2)s1
InChIInChI=1S/C17H22ClN3OS/c1-3-5-6-13(4-2)16(22)19-17-21-20-15(23-17)11-12-7-9-14(18)10-8-12/h7-10,13H,3-6,11H2,1-2H3,(H,19,21,22)/t13-/m0/s1
InChIKeyVEGKUQYEWRBROC-ZDUSSCGKSA-N
XLogP4.94
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.90
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]hexanamide
CID 17320485
N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-2-ethylhexanamide
CID 17320498
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide
CID 1086962
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-ethylhexanamide
CID 2914170
N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2,2,2-trifluoroacetamide
CID 603022
2-amino-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]pentanamide;hydrochloride
CID 119319962
2-ethyl-N-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]hexanamide
CID 5099630
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylbutanamide
CID 3151641
1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-fluorophenyl)urea
CID 1335381
2-ethyl-N-[1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]hexanamide
CID 4607088
N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-(propanoylamino)benzamide
CID 17257371
3-[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-N,2,2-trimethylpropanamide
CID 133494986

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethylhexanamide?
The IUPAC name of (2S)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethylhexanamide (CID 7322467) is (2S)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethylhexanamide.
What is the SMILES notation for (2S)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethylhexanamide?
The canonical SMILES for (2S)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethylhexanamide is CCCC[C@H](CC)C(=O)Nc1nnc(Cc2ccc(Cl)cc2)s1.
What is the InChIKey of (2S)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethylhexanamide?
The InChIKey is VEGKUQYEWRBROC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22ClN3OS/c1-3-5-6-13(4-2)16(22)19-17-21-20-15(23-17)11-12-7-9-14(18)10-8-12/h7-10,13H,3-6,11H2,1-2H3,(H,19,21,22)/t13-/m0/s1.
What are the key properties of (2S)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethylhexanamide?
(2S)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethylhexanamide has a molecular weight of 351.90 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethylhexanamide is sourced from PubChem (CID 7322467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).