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

C19H19ClN4O3S2 — CID 133229006

IUPACN-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(N-methylsulfonylanilino)butanamide
SMILESCCC(C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C19H19ClN4O3S2/c1-3-16(24(29(2,26)27)15-7-5-4-6-8-15)17(25)21-19-23-22-18(28-19)13-9-11-14(20)12-10-13/h4-12,16H,3H2,1-2H3,(H,21,23,25)
InChIKeyIAFQCGPNKHFOSW-UHFFFAOYSA-N
MW450.97 g/mol
LogP4.04
Rot. Bonds7

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

N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(N-methylsulfonylanilino)butanamide (PubChem CID 133229006) has the molecular formula C19H19ClN4O3S2 and a molecular weight of 450.97 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(N-methylsulfonylanilino)butanamide
PubChem CID133229006
Molecular FormulaC19H19ClN4O3S2
Molecular Weight450.97 g/mol
Exact Mass450.06
IUPAC NameN-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(N-methylsulfonylanilino)butanamide
SMILESCCC(C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C19H19ClN4O3S2/c1-3-16(24(29(2,26)27)15-7-5-4-6-8-15)17(25)21-19-23-22-18(28-19)13-9-11-14(20)12-10-13/h4-12,16H,3H2,1-2H3,(H,21,23,25)
InChIKeyIAFQCGPNKHFOSW-UHFFFAOYSA-N
XLogP4.04
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133219233
(2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(3-methyl-N-methylsulfonylanilino)butanamide
CID 100768198
(2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 125052242
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(N-methylsulfonylanilino)propanamide
CID 133178514
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100542215
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 125064190
(2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 125052050
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 100680367
2-(N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133160406
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 133162266
(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 100574838
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide
CID 133161669

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(N-methylsulfonylanilino)butanamide (CID 133229006) is N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(N-methylsulfonylanilino)butanamide is CCC(C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)N(c1ccccc1)S(C)(=O)=O.
What is the InChIKey of N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(N-methylsulfonylanilino)butanamide?
The InChIKey is IAFQCGPNKHFOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O3S2/c1-3-16(24(29(2,26)27)15-7-5-4-6-8-15)17(25)21-19-23-22-18(28-19)13-9-11-14(20)12-10-13/h4-12,16H,3H2,1-2H3,(H,21,23,25).
What are the key properties of N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(N-methylsulfonylanilino)butanamide?
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(N-methylsulfonylanilino)butanamide has a molecular weight of 450.97 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 133229006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).