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

C16H19ClN4O2S2 — CID 15945077

IUPAC4-chloro-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(Cl)cc2)C(C)C)s1
InChIInChI=1S/C16H19ClN4O2S2/c1-4-24-16-21-20-15(25-16)19-14(23)12(9(2)3)18-13(22)10-5-7-11(17)8-6-10/h5-9,12H,4H2,1-3H3,(H,18,22)(H,19,20,23)
InChIKeyZGIHZAVRVCNZBL-UHFFFAOYSA-N
MW398.94 g/mol
LogP3.70
Rot. Bonds7

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

4-chloro-N-[1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 15945077) has the molecular formula C16H19ClN4O2S2 and a molecular weight of 398.94 g/mol. Its IUPAC name is 4-chloro-N-[1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID15945077
Molecular FormulaC16H19ClN4O2S2
Molecular Weight398.94 g/mol
Exact Mass398.06
IUPAC Name4-chloro-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(Cl)cc2)C(C)C)s1
InChIInChI=1S/C16H19ClN4O2S2/c1-4-24-16-21-20-15(25-16)19-14(23)12(9(2)3)18-13(22)10-5-7-11(17)8-6-10/h5-9,12H,4H2,1-3H3,(H,18,22)(H,19,20,23)
InChIKeyZGIHZAVRVCNZBL-UHFFFAOYSA-N
XLogP3.70
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.94
LogP ≤ 53.70
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-tert-butyl-N-[1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3993230
4-chloro-N-[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 42904833
N-[(2S,3S)-1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 8927054
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
(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-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 4237759
2-chloro-N-[1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]benzamide
CID 4964166
4-chloro-N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 4077557
(2R)-2-(2,4-dichlorophenoxy)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 7858558
4-fluoro-N-[(2S)-3-methyl-1-oxo-1-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]benzamide
CID 55943054

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide (CID 15945077) is 4-chloro-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-chloro-N-[1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-chloro-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(Cl)cc2)C(C)C)s1.
What is the InChIKey of 4-chloro-N-[1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is ZGIHZAVRVCNZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O2S2/c1-4-24-16-21-20-15(25-16)19-14(23)12(9(2)3)18-13(22)10-5-7-11(17)8-6-10/h5-9,12H,4H2,1-3H3,(H,18,22)(H,19,20,23).
What are the key properties of 4-chloro-N-[1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide?
4-chloro-N-[1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 398.94 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 15945077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).