N-(5-pentyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide

C18H24N4O3S2 — CID 5024814

IUPACN-(5-pentyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCCCCCc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)s1
InChIInChI=1S/C18H24N4O3S2/c1-2-3-4-10-16-20-21-18(26-16)19-17(23)14-8-7-9-15(13-14)27(24,25)22-11-5-6-12-22/h7-9,13H,2-6,10-12H2,1H3,(H,19,21,23)
InChIKeyHEHFHTDONUHUTK-UHFFFAOYSA-N
MW408.55 g/mol
LogP3.31
Rot. Bonds8

About N-(5-pentyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide

N-(5-pentyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 5024814) has the molecular formula C18H24N4O3S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is N-(5-pentyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(5-pentyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID5024814
Molecular FormulaC18H24N4O3S2
Molecular Weight408.55 g/mol
Exact Mass408.13
IUPAC NameN-(5-pentyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCCCCCc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)s1
InChIInChI=1S/C18H24N4O3S2/c1-2-3-4-10-16-20-21-18(26-16)19-17(23)14-8-7-9-15(13-14)27(24,25)22-11-5-6-12-22/h7-9,13H,2-6,10-12H2,1H3,(H,19,21,23)
InChIKeyHEHFHTDONUHUTK-UHFFFAOYSA-N
XLogP3.31
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 17226987
N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-methylsulfonylbenzamide
CID 26197121
3-(diethylsulfamoyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)benzamide
CID 8839583
4-piperidin-1-ylsulfonyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 9109809
4-(azepan-1-ylsulfonyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 9109823
N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-3-piperidin-1-ylsulfonylbenzamide
CID 35865489
N-(5-pentyl-1,3,4-thiadiazol-2-yl)-2-piperidin-1-ylsulfonylbenzamide
CID 31289611
3-(butylsulfamoyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)benzamide
CID 17226832
3-(azepan-1-ylsulfonyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 24506376
2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110828958
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2130717
3-amino-N-(5-pentyl-1,3,4-thiadiazol-2-yl)benzamide
CID 119679154

Frequently Asked Questions

What is the IUPAC name of N-(5-pentyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-(5-pentyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide (CID 5024814) is N-(5-pentyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-(5-pentyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-(5-pentyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide is CCCCCc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)s1.
What is the InChIKey of N-(5-pentyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is HEHFHTDONUHUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S2/c1-2-3-4-10-16-20-21-18(26-16)19-17(23)14-8-7-9-15(13-14)27(24,25)22-11-5-6-12-22/h7-9,13H,2-6,10-12H2,1H3,(H,19,21,23).
What are the key properties of N-(5-pentyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide?
N-(5-pentyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 408.55 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-pentyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 5024814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).