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

C20H28N4O2S2 — CID 3993230

IUPAC4-tert-butyl-N-[1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCCSc1nnc(NC(=O)C(NC(=O)c2ccc(C(C)(C)C)cc2)C(C)C)s1
InChIInChI=1S/C20H28N4O2S2/c1-7-27-19-24-23-18(28-19)22-17(26)15(12(2)3)21-16(25)13-8-10-14(11-9-13)20(4,5)6/h8-12,15H,7H2,1-6H3,(H,21,25)(H,22,23,26)
InChIKeyAUTHTXBHWXVVRN-UHFFFAOYSA-N
MW420.60 g/mol
LogP4.34
Rot. Bonds7

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

4-tert-butyl-N-[1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 3993230) has the molecular formula C20H28N4O2S2 and a molecular weight of 420.60 g/mol. Its IUPAC name is 4-tert-butyl-N-[1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID3993230
Molecular FormulaC20H28N4O2S2
Molecular Weight420.60 g/mol
Exact Mass420.17
IUPAC Name4-tert-butyl-N-[1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCCSc1nnc(NC(=O)C(NC(=O)c2ccc(C(C)(C)C)cc2)C(C)C)s1
InChIInChI=1S/C20H28N4O2S2/c1-7-27-19-24-23-18(28-19)22-17(26)15(12(2)3)21-16(25)13-8-10-14(11-9-13)20(4,5)6/h8-12,15H,7H2,1-6H3,(H,21,25)(H,22,23,26)
InChIKeyAUTHTXBHWXVVRN-UHFFFAOYSA-N
XLogP4.34
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 15945077
N-[(2S,3S)-1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 8927054
(2R)-2-acetamido-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methylbutanamide
CID 40880830
2-acetamido-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methylbutanamide
CID 17423121
N-[(2S)-1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 2701521
N-[1-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 55907019
4-chloro-N-[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 42904833
4-fluoro-N-[(2S)-3-methyl-1-oxo-1-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]benzamide
CID 55943054
4-tert-butyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 44791738
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(2-methylpropoxy)benzamide
CID 2634113
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide
CID 735257
4-tert-butyl-N-[(2R)-3-methyl-1-oxo-1-[[(2R)-pentan-2-yl]amino]butan-2-yl]benzamide
CID 30481179

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide (CID 3993230) is 4-tert-butyl-N-[1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide is CCSc1nnc(NC(=O)C(NC(=O)c2ccc(C(C)(C)C)cc2)C(C)C)s1.
What is the InChIKey of 4-tert-butyl-N-[1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is AUTHTXBHWXVVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S2/c1-7-27-19-24-23-18(28-19)22-17(26)15(12(2)3)21-16(25)13-8-10-14(11-9-13)20(4,5)6/h8-12,15H,7H2,1-6H3,(H,21,25)(H,22,23,26).
What are the key properties of 4-tert-butyl-N-[1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide?
4-tert-butyl-N-[1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 420.60 g/mol, XLogP of 4.34, 7 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-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 3993230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).