5-nitro-2-piperidin-1-yl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]benzamide

C21H21N5O3S — CID 56585930

IUPAC5-nitro-2-piperidin-1-yl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]benzamide
SMILESO=C(NCc1nc(-c2ccncc2)cs1)c1cc([N+](=O)[O-])ccc1N1CCCCC1
InChIInChI=1S/C21H21N5O3S/c27-21(23-13-20-24-18(14-30-20)15-6-8-22-9-7-15)17-12-16(26(28)29)4-5-19(17)25-10-2-1-3-11-25/h4-9,12,14H,1-3,10-11,13H2,(H,23,27)
InChIKeyYYIGUNRIRVUGFO-UHFFFAOYSA-N
MW423.50 g/mol
LogP4.03
Rot. Bonds6

About 5-nitro-2-piperidin-1-yl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]benzamide

5-nitro-2-piperidin-1-yl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]benzamide (PubChem CID 56585930) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is 5-nitro-2-piperidin-1-yl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]benzamide.

Molecular Properties

Compound Name5-nitro-2-piperidin-1-yl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]benzamide
PubChem CID56585930
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC Name5-nitro-2-piperidin-1-yl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]benzamide
SMILESO=C(NCc1nc(-c2ccncc2)cs1)c1cc([N+](=O)[O-])ccc1N1CCCCC1
InChIInChI=1S/C21H21N5O3S/c27-21(23-13-20-24-18(14-30-20)15-6-8-22-9-7-15)17-12-16(26(28)29)4-5-19(17)25-10-2-1-3-11-25/h4-9,12,14H,1-3,10-11,13H2,(H,23,27)
InChIKeyYYIGUNRIRVUGFO-UHFFFAOYSA-N
XLogP4.03
TPSA101.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-5-nitro-2-piperidin-1-ylbenzamide
CID 26893855
5-nitro-2-piperidin-1-yl-N-(2-thiophen-2-ylethyl)benzamide
CID 26313236
5-nitro-2-piperidin-1-yl-N-(1-pyridin-4-ylethyl)benzamide
CID 78775617
N-[(3-fluorophenyl)methyl]-5-nitro-2-piperidin-1-ylbenzamide
CID 55595706
N-(2-hydroxypropyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 78800109
5-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-2-piperidin-1-ylbenzamide
CID 26378988
N-(1,3-benzodioxol-5-ylmethyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 4593674
N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]-5-nitro-2-piperidin-1-ylbenzamide
CID 97020028
N-cyclooctyl-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 56777624
5-nitro-N-[[3-(phenylmethoxymethyl)phenyl]methyl]-2-pyrrolidin-1-ylbenzamide
CID 60556393
5-[(3-nitrobenzoyl)amino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide
CID 1055034
N-[[3-(difluoromethoxy)phenyl]methyl]-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 49391007

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-piperidin-1-yl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]benzamide?
The IUPAC name of 5-nitro-2-piperidin-1-yl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]benzamide (CID 56585930) is 5-nitro-2-piperidin-1-yl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]benzamide.
What is the SMILES notation for 5-nitro-2-piperidin-1-yl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]benzamide?
The canonical SMILES for 5-nitro-2-piperidin-1-yl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]benzamide is O=C(NCc1nc(-c2ccncc2)cs1)c1cc([N+](=O)[O-])ccc1N1CCCCC1.
What is the InChIKey of 5-nitro-2-piperidin-1-yl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]benzamide?
The InChIKey is YYIGUNRIRVUGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c27-21(23-13-20-24-18(14-30-20)15-6-8-22-9-7-15)17-12-16(26(28)29)4-5-19(17)25-10-2-1-3-11-25/h4-9,12,14H,1-3,10-11,13H2,(H,23,27).
What are the key properties of 5-nitro-2-piperidin-1-yl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]benzamide?
5-nitro-2-piperidin-1-yl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]benzamide has a molecular weight of 423.50 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-piperidin-1-yl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]benzamide is sourced from PubChem (CID 56585930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).