3-nitro-4-piperidin-1-yl-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzamide

C14H15N5O3S2 — CID 3388977

IUPAC3-nitro-4-piperidin-1-yl-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzamide
SMILESO=C(Nc1n[nH]c(=S)s1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H15N5O3S2/c20-12(15-13-16-17-14(23)24-13)9-4-5-10(11(8-9)19(21)22)18-6-2-1-3-7-18/h4-5,8H,1-3,6-7H2,(H,17,23)(H,15,16,20)
InChIKeyXLFCVEFDVAITIP-UHFFFAOYSA-N
MW365.44 g/mol
LogP3.35
Rot. Bonds4

About 3-nitro-4-piperidin-1-yl-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzamide

3-nitro-4-piperidin-1-yl-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzamide (PubChem CID 3388977) has the molecular formula C14H15N5O3S2 and a molecular weight of 365.44 g/mol. Its IUPAC name is 3-nitro-4-piperidin-1-yl-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzamide.

Molecular Properties

Compound Name3-nitro-4-piperidin-1-yl-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzamide
PubChem CID3388977
Molecular FormulaC14H15N5O3S2
Molecular Weight365.44 g/mol
Exact Mass365.06
IUPAC Name3-nitro-4-piperidin-1-yl-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzamide
SMILESO=C(Nc1n[nH]c(=S)s1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H15N5O3S2/c20-12(15-13-16-17-14(23)24-13)9-4-5-10(11(8-9)19(21)22)18-6-2-1-3-7-18/h4-5,8H,1-3,6-7H2,(H,17,23)(H,15,16,20)
InChIKeyXLFCVEFDVAITIP-UHFFFAOYSA-N
XLogP3.35
TPSA104.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-nitro-4-piperidin-1-yl-N-(1,3-thiazol-2-yl)benzamide
CID 4572034
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide
CID 7551438
4-(azepan-1-yl)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-nitrobenzamide
CID 26723056
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide
CID 16572014
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide
CID 43988747
3-nitro-N-(6-oxo-1H-pyridazin-3-yl)-4-pyrrolidin-1-ylbenzamide
CID 122145941
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-nitro-4-piperidin-1-ylbenzamide
CID 43989625
3-nitro-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-4-pyrrolidin-1-ylbenzamide
CID 26209848
N-(4-acetyl-1,3-thiazol-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 55435383
3-nitro-4-pyrrolidin-1-yl-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 108744019
3-nitro-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4-pyrrolidin-1-ylbenzamide
CID 40676286
N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-nitro-4-piperidin-1-ylbenzamide
CID 7689779

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-piperidin-1-yl-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzamide?
The IUPAC name of 3-nitro-4-piperidin-1-yl-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzamide (CID 3388977) is 3-nitro-4-piperidin-1-yl-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzamide.
What is the SMILES notation for 3-nitro-4-piperidin-1-yl-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzamide?
The canonical SMILES for 3-nitro-4-piperidin-1-yl-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzamide is O=C(Nc1n[nH]c(=S)s1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-piperidin-1-yl-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzamide?
The InChIKey is XLFCVEFDVAITIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O3S2/c20-12(15-13-16-17-14(23)24-13)9-4-5-10(11(8-9)19(21)22)18-6-2-1-3-7-18/h4-5,8H,1-3,6-7H2,(H,17,23)(H,15,16,20).
What are the key properties of 3-nitro-4-piperidin-1-yl-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzamide?
3-nitro-4-piperidin-1-yl-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzamide has a molecular weight of 365.44 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-piperidin-1-yl-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzamide is sourced from PubChem (CID 3388977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).