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

C14H17ClN4OS — CID 166218686

IUPACN-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-(dimethylamino)butanamide
SMILESCN(C)CCCC(=O)Nc1nnc(-c2cccc(Cl)c2)s1
InChIInChI=1S/C14H17ClN4OS/c1-19(2)8-4-7-12(20)16-14-18-17-13(21-14)10-5-3-6-11(15)9-10/h3,5-6,9H,4,7-8H2,1-2H3,(H,16,18,20)
InChIKeyJIZYFERHQGKYEW-UHFFFAOYSA-N
MW324.84 g/mol
LogP3.14
Rot. Bonds6

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

N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-(dimethylamino)butanamide (PubChem CID 166218686) has the molecular formula C14H17ClN4OS and a molecular weight of 324.84 g/mol. Its IUPAC name is N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-(dimethylamino)butanamide.

Molecular Properties

Compound NameN-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-(dimethylamino)butanamide
PubChem CID166218686
Molecular FormulaC14H17ClN4OS
Molecular Weight324.84 g/mol
Exact Mass324.08
IUPAC NameN-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-(dimethylamino)butanamide
SMILESCN(C)CCCC(=O)Nc1nnc(-c2cccc(Cl)c2)s1
InChIInChI=1S/C14H17ClN4OS/c1-19(2)8-4-7-12(20)16-14-18-17-13(21-14)10-5-3-6-11(15)9-10/h3,5-6,9H,4,7-8H2,1-2H3,(H,16,18,20)
InChIKeyJIZYFERHQGKYEW-UHFFFAOYSA-N
XLogP3.14
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.84
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N'-hydroxyoctanediamide
CID 142729813
3-(dimethylamino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 19256762
ethyl 4-[[(2S)-butan-2-yl]-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoate
CID 93097351
ethyl 4-[[(2R)-butan-2-yl]-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoate
CID 93097350
N-[(2R)-butan-2-yl]-N-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-methoxybenzamide
CID 92908173
N-[(2S)-butan-2-yl]-N-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-4-ethylbenzamide
CID 93097346
2-amino-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-methylpentanamide
CID 119745197
4-amino-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methoxybutanamide
CID 120589978
N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(1-hydroxycyclopentyl)acetamide
CID 111537951
N-[(2S)-1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide
CID 92961246
N-[(2R)-butan-2-yl]-N-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-4-(trifluoromethyl)benzamide
CID 93050630
N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-[cyclohexyl(3-phenylprop-2-enoyl)amino]propanamide
CID 3517504

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-(dimethylamino)butanamide?
The IUPAC name of N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-(dimethylamino)butanamide (CID 166218686) is N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-(dimethylamino)butanamide.
What is the SMILES notation for N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-(dimethylamino)butanamide?
The canonical SMILES for N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-(dimethylamino)butanamide is CN(C)CCCC(=O)Nc1nnc(-c2cccc(Cl)c2)s1.
What is the InChIKey of N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-(dimethylamino)butanamide?
The InChIKey is JIZYFERHQGKYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4OS/c1-19(2)8-4-7-12(20)16-14-18-17-13(21-14)10-5-3-6-11(15)9-10/h3,5-6,9H,4,7-8H2,1-2H3,(H,16,18,20).
What are the key properties of N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-(dimethylamino)butanamide?
N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-(dimethylamino)butanamide has a molecular weight of 324.84 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-(dimethylamino)butanamide is sourced from PubChem (CID 166218686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).