4-(azepan-1-yl)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-nitrobenzamide

C19H22N4O3S — CID 26723056

IUPAC4-(azepan-1-yl)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-nitrobenzamide
SMILESO=C(Nc1nc2c(s1)CCC2)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H22N4O3S/c24-18(21-19-20-14-6-5-7-17(14)27-19)13-8-9-15(16(12-13)23(25)26)22-10-3-1-2-4-11-22/h8-9,12H,1-7,10-11H2,(H,20,21,24)
InChIKeyTUAKPNJAEISFGA-UHFFFAOYSA-N
MW386.48 g/mol
LogP4.17
Rot. Bonds4

About 4-(azepan-1-yl)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-nitrobenzamide

4-(azepan-1-yl)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-nitrobenzamide (PubChem CID 26723056) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-nitrobenzamide
PubChem CID26723056
Molecular FormulaC19H22N4O3S
Molecular Weight386.48 g/mol
Exact Mass386.14
IUPAC Name4-(azepan-1-yl)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-nitrobenzamide
SMILESO=C(Nc1nc2c(s1)CCC2)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H22N4O3S/c24-18(21-19-20-14-6-5-7-17(14)27-19)13-8-9-15(16(12-13)23(25)26)22-10-3-1-2-4-11-22/h8-9,12H,1-7,10-11H2,(H,20,21,24)
InChIKeyTUAKPNJAEISFGA-UHFFFAOYSA-N
XLogP4.17
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-nitro-4-piperidin-1-ylbenzamide
CID 7689779
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide
CID 43988747
3-nitro-4-piperidin-1-yl-N-(1,3-thiazol-2-yl)benzamide
CID 4572034
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-nitro-4-piperidin-1-ylbenzamide
CID 43989625
3-nitro-4-piperidin-1-yl-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzamide
CID 3388977
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide
CID 7551438
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide
CID 16572014
N-(4-acetyl-1,3-thiazol-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 55435383
3-nitro-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-4-pyrrolidin-1-ylbenzamide
CID 26209848
3-nitro-4-pyrrolidin-1-yl-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 108744019
N-(4-acetylphenyl)-4-(azepan-1-yl)-3-nitrobenzamide
CID 7406902
N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-nitrobenzamide
CID 60571613

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-nitrobenzamide?
The IUPAC name of 4-(azepan-1-yl)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-nitrobenzamide (CID 26723056) is 4-(azepan-1-yl)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-nitrobenzamide.
What is the SMILES notation for 4-(azepan-1-yl)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-nitrobenzamide?
The canonical SMILES for 4-(azepan-1-yl)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-nitrobenzamide is O=C(Nc1nc2c(s1)CCC2)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(azepan-1-yl)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-nitrobenzamide?
The InChIKey is TUAKPNJAEISFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S/c24-18(21-19-20-14-6-5-7-17(14)27-19)13-8-9-15(16(12-13)23(25)26)22-10-3-1-2-4-11-22/h8-9,12H,1-7,10-11H2,(H,20,21,24).
What are the key properties of 4-(azepan-1-yl)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-nitrobenzamide?
4-(azepan-1-yl)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-nitrobenzamide has a molecular weight of 386.48 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 26723056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).