N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-chloro-3-nitrobenzamide

C20H19ClN4O3S — CID 121109299

IUPACN-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-chloro-3-nitrobenzamide
SMILESO=C(NCC1CCN(c2nc3ccccc3s2)CC1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C20H19ClN4O3S/c21-15-6-5-14(11-17(15)25(27)28)19(26)22-12-13-7-9-24(10-8-13)20-23-16-3-1-2-4-18(16)29-20/h1-6,11,13H,7-10,12H2,(H,22,26)
InChIKeyJKYHPIMQAMEYEC-UHFFFAOYSA-N
MW430.92 g/mol
LogP4.50
Rot. Bonds5

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

N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-chloro-3-nitrobenzamide (PubChem CID 121109299) has the molecular formula C20H19ClN4O3S and a molecular weight of 430.92 g/mol. Its IUPAC name is N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-chloro-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-chloro-3-nitrobenzamide
PubChem CID121109299
Molecular FormulaC20H19ClN4O3S
Molecular Weight430.92 g/mol
Exact Mass430.09
IUPAC NameN-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-chloro-3-nitrobenzamide
SMILESO=C(NCC1CCN(c2nc3ccccc3s2)CC1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C20H19ClN4O3S/c21-15-6-5-14(11-17(15)25(27)28)19(26)22-12-13-7-9-24(10-8-13)20-23-16-3-1-2-4-18(16)29-20/h1-6,11,13H,7-10,12H2,(H,22,26)
InChIKeyJKYHPIMQAMEYEC-UHFFFAOYSA-N
XLogP4.50
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.92
LogP ≤ 54.50
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-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-3-chlorobenzamide
CID 121109215
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]benzamide
CID 121109178
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-propylbenzamide
CID 121109224
4-chloro-N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3-nitrobenzamide
CID 42665123
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-methylthiophene-2-carboxamide
CID 121109190
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-5-chloro-2-methoxybenzamide
CID 121109275
4-chloro-3-nitro-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]benzamide
CID 16895983
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-(3-chloro-4-methylphenyl)oxamide
CID 121107925
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]furan-2-carboxamide
CID 121109173
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2,6-dimethoxybenzamide
CID 121109264
4-chloro-N-[(4-methylcyclohexyl)methyl]-3-nitrobenzamide
CID 61409750
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-methoxybenzamide
CID 121109207

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-chloro-3-nitrobenzamide?
The IUPAC name of N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-chloro-3-nitrobenzamide (CID 121109299) is N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-chloro-3-nitrobenzamide.
What is the SMILES notation for N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-chloro-3-nitrobenzamide?
The canonical SMILES for N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-chloro-3-nitrobenzamide is O=C(NCC1CCN(c2nc3ccccc3s2)CC1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-chloro-3-nitrobenzamide?
The InChIKey is JKYHPIMQAMEYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3S/c21-15-6-5-14(11-17(15)25(27)28)19(26)22-12-13-7-9-24(10-8-13)20-23-16-3-1-2-4-18(16)29-20/h1-6,11,13H,7-10,12H2,(H,22,26).
What are the key properties of N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-chloro-3-nitrobenzamide?
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-chloro-3-nitrobenzamide has a molecular weight of 430.92 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-chloro-3-nitrobenzamide is sourced from PubChem (CID 121109299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).