N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]-5-nitro-2-piperidin-1-ylbenzamide

C22H24N4O3S — CID 97020028

IUPACN-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]-5-nitro-2-piperidin-1-ylbenzamide
SMILESC[C@@H](CNC(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1)c1nc2ccccc2s1
InChIInChI=1S/C22H24N4O3S/c1-15(22-24-18-7-3-4-8-20(18)30-22)14-23-21(27)17-13-16(26(28)29)9-10-19(17)25-11-5-2-6-12-25/h3-4,7-10,13,15H,2,5-6,11-12,14H2,1H3,(H,23,27)/t15-/m0/s1
InChIKeyZKPDDZDXWYDSMW-HNNXBMFYSA-N
MW424.53 g/mol
LogP4.73
Rot. Bonds6

About N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]-5-nitro-2-piperidin-1-ylbenzamide

N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]-5-nitro-2-piperidin-1-ylbenzamide (PubChem CID 97020028) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]-5-nitro-2-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]-5-nitro-2-piperidin-1-ylbenzamide
PubChem CID97020028
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC NameN-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]-5-nitro-2-piperidin-1-ylbenzamide
SMILESC[C@@H](CNC(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1)c1nc2ccccc2s1
InChIInChI=1S/C22H24N4O3S/c1-15(22-24-18-7-3-4-8-20(18)30-22)14-23-21(27)17-13-16(26(28)29)9-10-19(17)25-11-5-2-6-12-25/h3-4,7-10,13,15H,2,5-6,11-12,14H2,1H3,(H,23,27)/t15-/m0/s1
InChIKeyZKPDDZDXWYDSMW-HNNXBMFYSA-N
XLogP4.73
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]-5-nitro-2-piperidin-1-ylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-nitro-N-(2-phenylpropyl)-2-pyrrolidin-1-ylbenzamide
CID 55337765
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-(2-morpholin-4-yl-2-phenylethyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 55574744
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-morpholin-4-yl-5-nitrobenzamide
CID 9277496
N-[3-(butan-2-ylamino)-3-oxopropyl]-5-nitro-2-piperidin-1-ylbenzamide
CID 55948412
N-(1,3-benzothiazol-2-yl)-N-methyl-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 34254494
5-nitro-2-piperidin-1-yl-N-(2-thiophen-2-ylethyl)benzamide
CID 26313236
N-[2-(1,3-benzothiazol-2-yl)propyl]-4-ethoxy-3-nitrobenzamide
CID 86858118
5-nitro-2-piperidin-1-yl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]benzamide
CID 56585930
N-(1,3-benzothiazol-2-ylmethyl)-5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide
CID 112765302
5-nitro-2-piperidin-1-yl-N-(1-pyridin-4-ylethyl)benzamide
CID 78775617

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]-5-nitro-2-piperidin-1-ylbenzamide?
The IUPAC name of N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]-5-nitro-2-piperidin-1-ylbenzamide (CID 97020028) is N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]-5-nitro-2-piperidin-1-ylbenzamide.
What is the SMILES notation for N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]-5-nitro-2-piperidin-1-ylbenzamide?
The canonical SMILES for N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]-5-nitro-2-piperidin-1-ylbenzamide is C[C@@H](CNC(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1)c1nc2ccccc2s1.
What is the InChIKey of N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]-5-nitro-2-piperidin-1-ylbenzamide?
The InChIKey is ZKPDDZDXWYDSMW-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-15(22-24-18-7-3-4-8-20(18)30-22)14-23-21(27)17-13-16(26(28)29)9-10-19(17)25-11-5-2-6-12-25/h3-4,7-10,13,15H,2,5-6,11-12,14H2,1H3,(H,23,27)/t15-/m0/s1.
What are the key properties of N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]-5-nitro-2-piperidin-1-ylbenzamide?
N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]-5-nitro-2-piperidin-1-ylbenzamide has a molecular weight of 424.53 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]-5-nitro-2-piperidin-1-ylbenzamide is sourced from PubChem (CID 97020028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).