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

C18H23N5O3S — CID 26209848

IUPAC3-nitro-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-4-pyrrolidin-1-ylbenzamide
SMILESCCCCCc1nnc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C18H23N5O3S/c1-2-3-4-7-16-20-21-18(27-16)19-17(24)13-8-9-14(15(12-13)23(25)26)22-10-5-6-11-22/h8-9,12H,2-7,10-11H2,1H3,(H,19,21,24)
InChIKeyZLTKDSQGRDQWCA-UHFFFAOYSA-N
MW389.48 g/mol
LogP4.03
Rot. Bonds8

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

3-nitro-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-4-pyrrolidin-1-ylbenzamide (PubChem CID 26209848) has the molecular formula C18H23N5O3S and a molecular weight of 389.48 g/mol. Its IUPAC name is 3-nitro-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name3-nitro-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-4-pyrrolidin-1-ylbenzamide
PubChem CID26209848
Molecular FormulaC18H23N5O3S
Molecular Weight389.48 g/mol
Exact Mass389.15
IUPAC Name3-nitro-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-4-pyrrolidin-1-ylbenzamide
SMILESCCCCCc1nnc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C18H23N5O3S/c1-2-3-4-7-16-20-21-18(27-16)19-17(24)13-8-9-14(15(12-13)23(25)26)22-10-5-6-11-22/h8-9,12H,2-7,10-11H2,1H3,(H,19,21,24)
InChIKeyZLTKDSQGRDQWCA-UHFFFAOYSA-N
XLogP4.03
TPSA101.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide
CID 7551438
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7551443
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide
CID 16572014
3-nitro-4-pyrrolidin-1-yl-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 108744019
3-nitro-4-piperidin-1-yl-N-(1,3-thiazol-2-yl)benzamide
CID 4572034
4-nitro-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
CID 3099853
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide
CID 43988747
3-nitro-4-piperidin-1-yl-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzamide
CID 3388977
4-(azepan-1-yl)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-nitrobenzamide
CID 26723056
4-(azepan-1-yl)-3-nitro-N-pentan-3-ylbenzamide
CID 7922673
4-(4-acetylpiperazin-1-yl)-3-nitro-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 55376950
3-nitro-4-piperidin-1-yl-N-[4-(propanoylamino)phenyl]benzamide
CID 3307696

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of 3-nitro-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-4-pyrrolidin-1-ylbenzamide (CID 26209848) is 3-nitro-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 3-nitro-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 3-nitro-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-4-pyrrolidin-1-ylbenzamide is CCCCCc1nnc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)s1.
What is the InChIKey of 3-nitro-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-4-pyrrolidin-1-ylbenzamide?
The InChIKey is ZLTKDSQGRDQWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3S/c1-2-3-4-7-16-20-21-18(27-16)19-17(24)13-8-9-14(15(12-13)23(25)26)22-10-5-6-11-22/h8-9,12H,2-7,10-11H2,1H3,(H,19,21,24).
What are the key properties of 3-nitro-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-4-pyrrolidin-1-ylbenzamide?
3-nitro-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-4-pyrrolidin-1-ylbenzamide has a molecular weight of 389.48 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 26209848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).