3-(azepan-1-ylsulfonyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide

C18H24N4O3S2 — CID 24506376

IUPAC3-(azepan-1-ylsulfonyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCC(C)c1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)s1
InChIInChI=1S/C18H24N4O3S2/c1-13(2)17-20-21-18(26-17)19-16(23)14-8-7-9-15(12-14)27(24,25)22-10-5-3-4-6-11-22/h7-9,12-13H,3-6,10-11H2,1-2H3,(H,19,21,23)
InChIKeyTWHAKJFDHYFQPS-UHFFFAOYSA-N
MW408.55 g/mol
LogP3.48
Rot. Bonds5

About 3-(azepan-1-ylsulfonyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide

3-(azepan-1-ylsulfonyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 24506376) has the molecular formula C18H24N4O3S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID24506376
Molecular FormulaC18H24N4O3S2
Molecular Weight408.55 g/mol
Exact Mass408.13
IUPAC Name3-(azepan-1-ylsulfonyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCC(C)c1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)s1
InChIInChI=1S/C18H24N4O3S2/c1-13(2)17-20-21-18(26-17)19-16(23)14-8-7-9-15(12-14)27(24,25)22-10-5-3-4-6-11-22/h7-9,12-13H,3-6,10-11H2,1-2H3,(H,19,21,23)
InChIKeyTWHAKJFDHYFQPS-UHFFFAOYSA-N
XLogP3.48
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-3-piperidin-1-ylsulfonylbenzamide
CID 35865489
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2130717
N-(5-pentyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 5024814
4-piperidin-1-yl-3-piperidin-1-ylsulfonyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 24529645
3-piperidin-1-ylsulfonyl-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 1101754
3-(2,3-dihydroindol-1-ylsulfonyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 17410337
N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 17226987
3-(4-methylpiperazin-1-yl)sulfonyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 7999194
3-(cyclopropylsulfamoyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 32624601
3-(4-methylpiperazin-1-yl)sulfonyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 24979648
3-(4-methylpiperidin-1-yl)sulfonyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 23821912
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 2101190

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide (CID 24506376) is 3-(azepan-1-ylsulfonyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide is CC(C)c1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)s1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is TWHAKJFDHYFQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S2/c1-13(2)17-20-21-18(26-17)19-16(23)14-8-7-9-15(12-14)27(24,25)22-10-5-3-4-6-11-22/h7-9,12-13H,3-6,10-11H2,1-2H3,(H,19,21,23).
What are the key properties of 3-(azepan-1-ylsulfonyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide?
3-(azepan-1-ylsulfonyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 408.55 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 24506376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).