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

C18H22N4O3S — CID 30186123

IUPAC2-methyl-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide
SMILESCc1c(C(=O)Nc2nc(CN3CCC(C)CC3)cs2)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H22N4O3S/c1-12-6-8-21(9-7-12)10-14-11-26-18(19-14)20-17(23)15-4-3-5-16(13(15)2)22(24)25/h3-5,11-12H,6-10H2,1-2H3,(H,19,20,23)
InChIKeyKZIRFVRMYSGBJN-UHFFFAOYSA-N
MW374.47 g/mol
LogP3.84
Rot. Bonds5

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

2-methyl-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide (PubChem CID 30186123) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 2-methyl-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name2-methyl-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide
PubChem CID30186123
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name2-methyl-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide
SMILESCc1c(C(=O)Nc2nc(CN3CCC(C)CC3)cs2)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H22N4O3S/c1-12-6-8-21(9-7-12)10-14-11-26-18(19-14)20-17(23)15-4-3-5-16(13(15)2)22(24)25/h3-5,11-12H,6-10H2,1-2H3,(H,19,20,23)
InChIKeyKZIRFVRMYSGBJN-UHFFFAOYSA-N
XLogP3.84
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 53.84
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-ethoxy-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide
CID 18143742
N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide
CID 18143752
2-methyl-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-6-phenylpyridine-3-carboxamide
CID 55451656
7-chloro-3-methyl-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide
CID 24610928
5-(4-fluorophenyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-pyrazole-4-carboxamide
CID 24611098
6-chloro-2-methyl-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]quinoline-3-carboxamide
CID 30187151
4,5-dimethyl-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 30185625
N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 24610954
N-[2-[[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 26130484
2-(ethylamino)-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,3-thiazole-4-carboxamide
CID 71864106
1-benzoyl-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
CID 112813953
2-chloro-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-nitrobenzamide
CID 46680161

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide?
The IUPAC name of 2-methyl-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide (CID 30186123) is 2-methyl-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide.
What is the SMILES notation for 2-methyl-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide?
The canonical SMILES for 2-methyl-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide is Cc1c(C(=O)Nc2nc(CN3CCC(C)CC3)cs2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide?
The InChIKey is KZIRFVRMYSGBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-12-6-8-21(9-7-12)10-14-11-26-18(19-14)20-17(23)15-4-3-5-16(13(15)2)22(24)25/h3-5,11-12H,6-10H2,1-2H3,(H,19,20,23).
What are the key properties of 2-methyl-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide?
2-methyl-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide has a molecular weight of 374.47 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 30186123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).