2-chloro-N-[3-methyl-1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]benzamide

C18H23ClN4O2S — CID 51148569

IUPAC2-chloro-N-[3-methyl-1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]benzamide
SMILESCC(C)Cc1nnc(NC(=O)C(NC(=O)c2ccccc2Cl)C(C)C)s1
InChIInChI=1S/C18H23ClN4O2S/c1-10(2)9-14-22-23-18(26-14)21-17(25)15(11(3)4)20-16(24)12-7-5-6-8-13(12)19/h5-8,10-11,15H,9H2,1-4H3,(H,20,24)(H,21,23,25)
InChIKeyJAZOYUXOEJVEGT-UHFFFAOYSA-N
MW394.93 g/mol
LogP3.78
Rot. Bonds7

About 2-chloro-N-[3-methyl-1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]benzamide

2-chloro-N-[3-methyl-1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]benzamide (PubChem CID 51148569) has the molecular formula C18H23ClN4O2S and a molecular weight of 394.93 g/mol. Its IUPAC name is 2-chloro-N-[3-methyl-1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-methyl-1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]benzamide
PubChem CID51148569
Molecular FormulaC18H23ClN4O2S
Molecular Weight394.93 g/mol
Exact Mass394.12
IUPAC Name2-chloro-N-[3-methyl-1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]benzamide
SMILESCC(C)Cc1nnc(NC(=O)C(NC(=O)c2ccccc2Cl)C(C)C)s1
InChIInChI=1S/C18H23ClN4O2S/c1-10(2)9-14-22-23-18(26-14)21-17(25)15(11(3)4)20-16(24)12-7-5-6-8-13(12)19/h5-8,10-11,15H,9H2,1-4H3,(H,20,24)(H,21,23,25)
InChIKeyJAZOYUXOEJVEGT-UHFFFAOYSA-N
XLogP3.78
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.93
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,6-difluoro-N-[3-methyl-1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]benzamide
CID 51148559
N-[(2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 8927340
2-acetamido-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 47097701
N-[(2R)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 52892709
2-(benzylcarbamoylamino)-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 55978638
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-[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 47100101
2-amino-6-chloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 106259550
2-amino-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 119264571
2-chloro-N-[3-methyl-1-(4-methylpentylamino)-1-oxobutan-2-yl]benzamide
CID 46447854
2,3-dihydroxy-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 104931749
2-chloro-N-[1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]benzamide
CID 4964166

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-methyl-1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[3-methyl-1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]benzamide (CID 51148569) is 2-chloro-N-[3-methyl-1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-methyl-1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[3-methyl-1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]benzamide is CC(C)Cc1nnc(NC(=O)C(NC(=O)c2ccccc2Cl)C(C)C)s1.
What is the InChIKey of 2-chloro-N-[3-methyl-1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]benzamide?
The InChIKey is JAZOYUXOEJVEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O2S/c1-10(2)9-14-22-23-18(26-14)21-17(25)15(11(3)4)20-16(24)12-7-5-6-8-13(12)19/h5-8,10-11,15H,9H2,1-4H3,(H,20,24)(H,21,23,25).
What are the key properties of 2-chloro-N-[3-methyl-1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]benzamide?
2-chloro-N-[3-methyl-1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]benzamide has a molecular weight of 394.93 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-methyl-1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 51148569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).