4-(2,5-dimethyl-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide

C21H24N4O3S2 — CID 100578028

IUPAC4-(2,5-dimethyl-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCc1ccc(C)c(N(CCCC(=O)Nc2nnc(-c3ccccc3)s2)S(C)(=O)=O)c1
InChIInChI=1S/C21H24N4O3S2/c1-15-11-12-16(2)18(14-15)25(30(3,27)28)13-7-10-19(26)22-21-24-23-20(29-21)17-8-5-4-6-9-17/h4-6,8-9,11-12,14H,7,10,13H2,1-3H3,(H,22,24,26)
InChIKeyQIANWSOFPWHDHH-UHFFFAOYSA-N
MW444.58 g/mol
LogP4.01
Rot. Bonds8

About 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide

4-(2,5-dimethyl-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 100578028) has the molecular formula C21H24N4O3S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-(2,5-dimethyl-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
PubChem CID100578028
Molecular FormulaC21H24N4O3S2
Molecular Weight444.58 g/mol
Exact Mass444.13
IUPAC Name4-(2,5-dimethyl-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCc1ccc(C)c(N(CCCC(=O)Nc2nnc(-c3ccccc3)s2)S(C)(=O)=O)c1
InChIInChI=1S/C21H24N4O3S2/c1-15-11-12-16(2)18(14-15)25(30(3,27)28)13-7-10-19(26)22-21-24-23-20(29-21)17-8-5-4-6-9-17/h4-6,8-9,11-12,14H,7,10,13H2,1-3H3,(H,22,24,26)
InChIKeyQIANWSOFPWHDHH-UHFFFAOYSA-N
XLogP4.01
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-fluoro-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100532455
N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
CID 100757607
4-(2-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100757486
4-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoylamino]benzamide
CID 21173770
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]butanamide
CID 21173577
3-(2,4-dimethylphenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 24649218
2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-propan-2-ylbenzamide
CID 21367609
4-(2-methyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100654975
N-(3,4-difluorophenyl)-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 21367184
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]butanamide
CID 28579235
3-(dimethylamino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 19256762
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 27991484

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide?
The IUPAC name of 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide (CID 100578028) is 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide.
What is the SMILES notation for 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide?
The canonical SMILES for 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide is Cc1ccc(C)c(N(CCCC(=O)Nc2nnc(-c3ccccc3)s2)S(C)(=O)=O)c1.
What is the InChIKey of 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is QIANWSOFPWHDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S2/c1-15-11-12-16(2)18(14-15)25(30(3,27)28)13-7-10-19(26)22-21-24-23-20(29-21)17-8-5-4-6-9-17/h4-6,8-9,11-12,14H,7,10,13H2,1-3H3,(H,22,24,26).
What are the key properties of 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide?
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 444.58 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 100578028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).