N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-pentoxybenzamide

C17H21N3O2S — CID 4501787

IUPACN-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)Nc2nnc(C3CC3)s2)cc1
InChIInChI=1S/C17H21N3O2S/c1-2-3-4-11-22-14-9-7-12(8-10-14)15(21)18-17-20-19-16(23-17)13-5-6-13/h7-10,13H,2-6,11H2,1H3,(H,18,20,21)
InChIKeyQBSYKCTVFHCGPK-UHFFFAOYSA-N
MW331.44 g/mol
LogP4.24
Rot. Bonds8

About N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-pentoxybenzamide

N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-pentoxybenzamide (PubChem CID 4501787) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-pentoxybenzamide.

Molecular Properties

Compound NameN-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-pentoxybenzamide
PubChem CID4501787
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC NameN-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)Nc2nnc(C3CC3)s2)cc1
InChIInChI=1S/C17H21N3O2S/c1-2-3-4-11-22-14-9-7-12(8-10-14)15(21)18-17-20-19-16(23-17)13-5-6-13/h7-10,13H,2-6,11H2,1H3,(H,18,20,21)
InChIKeyQBSYKCTVFHCGPK-UHFFFAOYSA-N
XLogP4.24
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3,4-dipropoxybenzamide
CID 29411913
4-butoxy-N-(5-butyl-1,3,4-thiadiazol-2-yl)benzamide
CID 31038665
4-heptoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 101189422
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide
CID 803244
4-pentoxy-N-(thiatriazol-5-yl)benzamide
CID 19114286
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-methylsulfanylbenzamide
CID 18189556
4-(carbamoylamino)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)benzamide
CID 78770285
4-hexoxy-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 4565662
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-6-(dimethylamino)pyridine-3-carboxamide
CID 78859395
6-(4-bromophenoxy)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
CID 55786845
4-butoxy-N-[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 4150621
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 41047701

Frequently Asked Questions

What is the IUPAC name of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-pentoxybenzamide?
The IUPAC name of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-pentoxybenzamide (CID 4501787) is N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-pentoxybenzamide.
What is the SMILES notation for N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-pentoxybenzamide?
The canonical SMILES for N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-pentoxybenzamide is CCCCCOc1ccc(C(=O)Nc2nnc(C3CC3)s2)cc1.
What is the InChIKey of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-pentoxybenzamide?
The InChIKey is QBSYKCTVFHCGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-2-3-4-11-22-14-9-7-12(8-10-14)15(21)18-17-20-19-16(23-17)13-5-6-13/h7-10,13H,2-6,11H2,1H3,(H,18,20,21).
What are the key properties of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-pentoxybenzamide?
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-pentoxybenzamide has a molecular weight of 331.44 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-pentoxybenzamide is sourced from PubChem (CID 4501787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).