2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide

C19H26ClN5O3S2 — CID 4663171

IUPAC2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3nnc(CC(C)C)s3)c2)CC1
InChIInChI=1S/C19H26ClN5O3S2/c1-4-24-7-9-25(10-8-24)30(27,28)14-5-6-16(20)15(12-14)18(26)21-19-23-22-17(29-19)11-13(2)3/h5-6,12-13H,4,7-11H2,1-3H3,(H,21,23,26)
InChIKeyTYRJYMNEFUGGPO-UHFFFAOYSA-N
MW472.04 g/mol
LogP2.97
Rot. Bonds7

About 2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide

2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 4663171) has the molecular formula C19H26ClN5O3S2 and a molecular weight of 472.04 g/mol. Its IUPAC name is 2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID4663171
Molecular FormulaC19H26ClN5O3S2
Molecular Weight472.04 g/mol
Exact Mass471.12
IUPAC Name2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3nnc(CC(C)C)s3)c2)CC1
InChIInChI=1S/C19H26ClN5O3S2/c1-4-24-7-9-25(10-8-24)30(27,28)14-5-6-16(20)15(12-14)18(26)21-19-23-22-17(29-19)11-13(2)3/h5-6,12-13H,4,7-11H2,1-3H3,(H,21,23,26)
InChIKeyTYRJYMNEFUGGPO-UHFFFAOYSA-N
XLogP2.97
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.04
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-chloro-N-[5-(2-piperidin-1-ylethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1284554
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CID 1547913
2-Chloro-5-diethylsulfamoyl-N-[1,3,4]thiadiazol-2-yl-benzamide
CID 649199
4-(4-Benzyl-piperazine-1-sulfonyl)-N-(5-ethyl-[1,3,4]thiadiazol-2-yl)-benzamide
CID 650132
3-(diethylsulfamoyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 1117931
2-Chloro-5-diethylsulfamoyl-N-(5-ethyl-[1,3,4]thiadiazol-2-yl)-benzamide
CID 1117935
4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 2080537
2-Chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-(4-phenylpiperazine-1-sulfonyl)benzamide
CID 2398837
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-fluoro-3-(1-piperidinylsulfonyl)benzamide
CID 2995070
N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 24820017
3-(4-methylpiperazin-1-yl)sulfonyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 24979648
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 4663171) is 2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide is CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3nnc(CC(C)C)s3)c2)CC1.
What is the InChIKey of 2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is TYRJYMNEFUGGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN5O3S2/c1-4-24-7-9-25(10-8-24)30(27,28)14-5-6-16(20)15(12-14)18(26)21-19-23-22-17(29-19)11-13(2)3/h5-6,12-13H,4,7-11H2,1-3H3,(H,21,23,26).
What are the key properties of 2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide?
2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 472.04 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 4663171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).