4-tert-butyl-N-[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

C20H28N4O2S2 — CID 24647343

IUPAC4-tert-butyl-N-[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCCc1nnc(NC(=O)C(CCSC)NC(=O)c2ccc(C(C)(C)C)cc2)s1
InChIInChI=1S/C20H28N4O2S2/c1-6-16-23-24-19(28-16)22-18(26)15(11-12-27-5)21-17(25)13-7-9-14(10-8-13)20(2,3)4/h7-10,15H,6,11-12H2,1-5H3,(H,21,25)(H,22,24,26)
InChIKeyXFNFLBXXSUZOET-UHFFFAOYSA-N
MW420.60 g/mol
LogP3.89
Rot. Bonds8

About 4-tert-butyl-N-[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

4-tert-butyl-N-[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 24647343) has the molecular formula C20H28N4O2S2 and a molecular weight of 420.60 g/mol. Its IUPAC name is 4-tert-butyl-N-[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID24647343
Molecular FormulaC20H28N4O2S2
Molecular Weight420.60 g/mol
Exact Mass420.17
IUPAC Name4-tert-butyl-N-[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCCc1nnc(NC(=O)C(CCSC)NC(=O)c2ccc(C(C)(C)C)cc2)s1
InChIInChI=1S/C20H28N4O2S2/c1-6-16-23-24-19(28-16)22-18(26)15(11-12-27-5)21-17(25)13-7-9-14(10-8-13)20(2,3)4/h7-10,15H,6,11-12H2,1-5H3,(H,21,25)(H,22,24,26)
InChIKeyXFNFLBXXSUZOET-UHFFFAOYSA-N
XLogP3.89
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(benzenesulfonamido)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methylsulfanylbutanamide
CID 55331060
2-chloro-N-[4-methylsulfanyl-1-[(5-octyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
CID 43052393
(2-amino-2-oxoethyl) (2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982738
4-[[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamoyl]benzoic acid
CID 139371490
4-chloro-N-[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 42904833
2-chloro-N-[4-methylsulfanyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
CID 51154396
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982727
[(2R)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 7567727
4-tert-butyl-N-[(2S)-4-methylsulfanyl-1-(4-morpholin-4-ylanilino)-1-oxobutan-2-yl]benzamide
CID 25353454
4-tert-butyl-N-[1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3993230
(3,3-dimethyl-2-oxobutyl) 2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 3953541
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-phenylbenzamide
CID 745401

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 24647343) is 4-tert-butyl-N-[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is CCc1nnc(NC(=O)C(CCSC)NC(=O)c2ccc(C(C)(C)C)cc2)s1.
What is the InChIKey of 4-tert-butyl-N-[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is XFNFLBXXSUZOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S2/c1-6-16-23-24-19(28-16)22-18(26)15(11-12-27-5)21-17(25)13-7-9-14(10-8-13)20(2,3)4/h7-10,15H,6,11-12H2,1-5H3,(H,21,25)(H,22,24,26).
What are the key properties of 4-tert-butyl-N-[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
4-tert-butyl-N-[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 420.60 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 24647343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).