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

C18H23ClN4O2S — CID 55907019

IUPACN-[1-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
SMILESCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)Nc1nnc(C(C)(C)C)s1
InChIInChI=1S/C18H23ClN4O2S/c1-10(2)13(20-14(24)11-6-8-12(19)9-7-11)15(25)21-17-23-22-16(26-17)18(3,4)5/h6-10,13H,1-5H3,(H,20,24)(H,21,23,25)
InChIKeyFWCDDVMJWAMARE-UHFFFAOYSA-N
MW394.93 g/mol
LogP3.88
Rot. Bonds5

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

N-[1-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide (PubChem CID 55907019) has the molecular formula C18H23ClN4O2S and a molecular weight of 394.93 g/mol. Its IUPAC name is N-[1-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[1-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
PubChem CID55907019
Molecular FormulaC18H23ClN4O2S
Molecular Weight394.93 g/mol
Exact Mass394.12
IUPAC NameN-[1-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
SMILESCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)Nc1nnc(C(C)(C)C)s1
InChIInChI=1S/C18H23ClN4O2S/c1-10(2)13(20-14(24)11-6-8-12(19)9-7-11)15(25)21-17-23-22-16(26-17)18(3,4)5/h6-10,13H,1-5H3,(H,20,24)(H,21,23,25)
InChIKeyFWCDDVMJWAMARE-UHFFFAOYSA-N
XLogP3.88
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.93
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 42904833
4-chloro-N-[1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 15945077
4-chloro-N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 4077557
4-tert-butyl-N-[1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3993230
4-tert-butyl-N-[1-[[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 42918792
4-chloro-N-[(2S)-3-methyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide
CID 2551732
4-chloro-N-[(2S)-1-hydrazinyl-3-methyl-1-oxobutan-2-yl]benzamide
CID 7321021
4-chloro-N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]benzamide
CID 74292353
4-tert-butyl-N-[(2S)-1-(3-chloro-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 7611252
N-[(2S)-1-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 2388119
4-chloro-N-[1-[(5-chloro-2-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 43019519
4-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)benzene-1,4-dicarboxamide
CID 55978390

Frequently Asked Questions

What is the IUPAC name of N-[1-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide?
The IUPAC name of N-[1-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide (CID 55907019) is N-[1-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide.
What is the SMILES notation for N-[1-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide?
The canonical SMILES for N-[1-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide is CC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)Nc1nnc(C(C)(C)C)s1.
What is the InChIKey of N-[1-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide?
The InChIKey is FWCDDVMJWAMARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O2S/c1-10(2)13(20-14(24)11-6-8-12(19)9-7-11)15(25)21-17-23-22-16(26-17)18(3,4)5/h6-10,13H,1-5H3,(H,20,24)(H,21,23,25).
What are the key properties of N-[1-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide?
N-[1-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide has a molecular weight of 394.93 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide is sourced from PubChem (CID 55907019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).