2-chloro-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-nitrobenzamide

C17H19ClN4O3S — CID 46680161

IUPAC2-chloro-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-nitrobenzamide
SMILESCC1CCCN(Cc2csc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)n2)C1
InChIInChI=1S/C17H19ClN4O3S/c1-11-3-2-6-21(8-11)9-12-10-26-17(19-12)20-16(23)14-5-4-13(22(24)25)7-15(14)18/h4-5,7,10-11H,2-3,6,8-9H2,1H3,(H,19,20,23)
InChIKeyKNRFGEACLZEMSS-UHFFFAOYSA-N
MW394.88 g/mol
LogP4.19
Rot. Bonds5

About 2-chloro-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-nitrobenzamide

2-chloro-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-nitrobenzamide (PubChem CID 46680161) has the molecular formula C17H19ClN4O3S and a molecular weight of 394.88 g/mol. Its IUPAC name is 2-chloro-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-nitrobenzamide
PubChem CID46680161
Molecular FormulaC17H19ClN4O3S
Molecular Weight394.88 g/mol
Exact Mass394.09
IUPAC Name2-chloro-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-nitrobenzamide
SMILESCC1CCCN(Cc2csc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)n2)C1
InChIInChI=1S/C17H19ClN4O3S/c1-11-3-2-6-21(8-11)9-12-10-26-17(19-12)20-16(23)14-5-4-13(22(24)25)7-15(14)18/h4-5,7,10-11H,2-3,6,8-9H2,1H3,(H,19,20,23)
InChIKeyKNRFGEACLZEMSS-UHFFFAOYSA-N
XLogP4.19
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 54.19
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

2-chloro-5-nitro-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]benzamide
CID 78775864
5-chloro-2-hydroxy-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide
CID 74646134
2,4-dichloro-N-[2-[[4-[[(3R)-3-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide
CID 25489845
N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide
CID 74646183
2-chloro-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-5-nitrobenzamide
CID 78776017
N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide
CID 17458113
2-methyl-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-5-piperidin-1-ylsulfonylbenzamide
CID 46680066
2-chloro-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]quinoline-6-carboxamide
CID 55823340
N-[4-[[(3R)-3-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]naphthalene-2-carboxamide
CID 35844118
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide
CID 24586705
2-(2,6-dichlorophenyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 46679995
2-ethoxy-N-[4-[[(3R)-3-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]benzamide
CID 35844295

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-nitrobenzamide (CID 46680161) is 2-chloro-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-nitrobenzamide is CC1CCCN(Cc2csc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)n2)C1.
What is the InChIKey of 2-chloro-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-nitrobenzamide?
The InChIKey is KNRFGEACLZEMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O3S/c1-11-3-2-6-21(8-11)9-12-10-26-17(19-12)20-16(23)14-5-4-13(22(24)25)7-15(14)18/h4-5,7,10-11H,2-3,6,8-9H2,1H3,(H,19,20,23).
What are the key properties of 2-chloro-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-nitrobenzamide?
2-chloro-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-nitrobenzamide has a molecular weight of 394.88 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 46680161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).