N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,5,5-trimethylhexanamide

C17H22ClN3OS — CID 134156075

IUPACN-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,5,5-trimethylhexanamide
SMILESCC(CC(=O)Nc1nnc(-c2cccc(Cl)c2)s1)CC(C)(C)C
InChIInChI=1S/C17H22ClN3OS/c1-11(10-17(2,3)4)8-14(22)19-16-21-20-15(23-16)12-6-5-7-13(18)9-12/h5-7,9,11H,8,10H2,1-4H3,(H,19,21,22)
InChIKeyDKIWUMVKAFWULV-UHFFFAOYSA-N
MW351.90 g/mol
LogP5.26
Rot. Bonds5

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

N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,5,5-trimethylhexanamide (PubChem CID 134156075) has the molecular formula C17H22ClN3OS and a molecular weight of 351.90 g/mol. Its IUPAC name is N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,5,5-trimethylhexanamide.

Molecular Properties

Compound NameN-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,5,5-trimethylhexanamide
PubChem CID134156075
Molecular FormulaC17H22ClN3OS
Molecular Weight351.90 g/mol
Exact Mass351.12
IUPAC NameN-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,5,5-trimethylhexanamide
SMILESCC(CC(=O)Nc1nnc(-c2cccc(Cl)c2)s1)CC(C)(C)C
InChIInChI=1S/C17H22ClN3OS/c1-11(10-17(2,3)4)8-14(22)19-16-21-20-15(23-16)12-6-5-7-13(18)9-12/h5-7,9,11H,8,10H2,1-4H3,(H,19,21,22)
InChIKeyDKIWUMVKAFWULV-UHFFFAOYSA-N
XLogP5.26
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.90
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N'-hydroxyheptanediamide
CID 118716290
N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N'-hydroxyheptanediamide
CID 118716291
N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N'-hydroxyheptanediamide
CID 118716292
4-chloro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 753766
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 3301538
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanamide
CID 3495486
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 4420955
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3,5,5-trimethylhexanamide
CID 134145861
3,5,5-trimethyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]hexanamide
CID 134152659
3,5,5-trimethyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)hexanamide
CID 134157729
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-piperidin-1-ylpropanamide
CID 56970371
2-chloro-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 8414041

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,5,5-trimethylhexanamide?
The IUPAC name of N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,5,5-trimethylhexanamide (CID 134156075) is N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,5,5-trimethylhexanamide.
What is the SMILES notation for N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,5,5-trimethylhexanamide?
The canonical SMILES for N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,5,5-trimethylhexanamide is CC(CC(=O)Nc1nnc(-c2cccc(Cl)c2)s1)CC(C)(C)C.
What is the InChIKey of N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,5,5-trimethylhexanamide?
The InChIKey is DKIWUMVKAFWULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3OS/c1-11(10-17(2,3)4)8-14(22)19-16-21-20-15(23-16)12-6-5-7-13(18)9-12/h5-7,9,11H,8,10H2,1-4H3,(H,19,21,22).
What are the key properties of N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,5,5-trimethylhexanamide?
N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,5,5-trimethylhexanamide has a molecular weight of 351.90 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,5,5-trimethylhexanamide is sourced from PubChem (CID 134156075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).