N-methyl-4-nitro-N-(piperidin-3-ylmethyl)-1,3-benzothiazol-5-amine

C14H18N4O2S — CID 106642823

IUPACN-methyl-4-nitro-N-(piperidin-3-ylmethyl)-1,3-benzothiazol-5-amine
SMILESCN(CC1CCCNC1)c1ccc2scnc2c1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O2S/c1-17(8-10-3-2-6-15-7-10)11-4-5-12-13(16-9-21-12)14(11)18(19)20/h4-5,9-10,15H,2-3,6-8H2,1H3
InChIKeyLAHUHKDSDWVWNU-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.64
Rot. Bonds4

About N-methyl-4-nitro-N-(piperidin-3-ylmethyl)-1,3-benzothiazol-5-amine

N-methyl-4-nitro-N-(piperidin-3-ylmethyl)-1,3-benzothiazol-5-amine (PubChem CID 106642823) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is N-methyl-4-nitro-N-(piperidin-3-ylmethyl)-1,3-benzothiazol-5-amine.

Molecular Properties

Compound NameN-methyl-4-nitro-N-(piperidin-3-ylmethyl)-1,3-benzothiazol-5-amine
PubChem CID106642823
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC NameN-methyl-4-nitro-N-(piperidin-3-ylmethyl)-1,3-benzothiazol-5-amine
SMILESCN(CC1CCCNC1)c1ccc2scnc2c1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O2S/c1-17(8-10-3-2-6-15-7-10)11-4-5-12-13(16-9-21-12)14(11)18(19)20/h4-5,9-10,15H,2-3,6-8H2,1H3
InChIKeyLAHUHKDSDWVWNU-UHFFFAOYSA-N
XLogP2.64
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.64
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'}

Analyze N-methyl-4-nitro-N-(piperidin-3-ylmethyl)-1,3-benzothiazol-5-amine 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

N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)-1,3-benzothiazol-5-amine
CID 106618625
3-[methyl(piperidin-3-ylmethyl)amino]-2-nitrobenzonitrile
CID 106642785
N-(azetidin-3-yl)-N-ethyl-4-nitro-1,3-benzothiazol-5-amine
CID 66181987
4-nitro-5-[(3S)-piperidin-3-yl]oxy-1,3-benzothiazole
CID 66245627
2-(difluoromethyl)-N-methyl-4-nitro-N-(piperidin-3-ylmethyl)aniline
CID 106642895
N-methyl-5-nitro-N-(piperidin-3-ylmethyl)pyridin-2-amine
CID 71642116
N-methyl-5-nitro-N-[[(3R)-piperidin-3-yl]methyl]-1,3-benzothiazol-2-amine
CID 97164475
N-methyl-3-nitro-N-[[(3R)-piperidin-3-yl]methyl]pyridin-2-amine
CID 97164455
4-methoxy-N-methyl-2-nitro-N-(piperidin-3-ylmethyl)aniline
CID 106642746
2-[cyclopropyl-(4-nitro-1,3-benzothiazol-5-yl)amino]ethanol
CID 61146680
N-methyl-6-nitro-N-[[(3S)-piperidin-3-yl]methyl]-1H-benzimidazol-2-amine
CID 97164472
5-bromo-2-[methyl(piperidin-3-ylmethyl)amino]benzonitrile
CID 106642648

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-nitro-N-(piperidin-3-ylmethyl)-1,3-benzothiazol-5-amine?
The IUPAC name of N-methyl-4-nitro-N-(piperidin-3-ylmethyl)-1,3-benzothiazol-5-amine (CID 106642823) is N-methyl-4-nitro-N-(piperidin-3-ylmethyl)-1,3-benzothiazol-5-amine.
What is the SMILES notation for N-methyl-4-nitro-N-(piperidin-3-ylmethyl)-1,3-benzothiazol-5-amine?
The canonical SMILES for N-methyl-4-nitro-N-(piperidin-3-ylmethyl)-1,3-benzothiazol-5-amine is CN(CC1CCCNC1)c1ccc2scnc2c1[N+](=O)[O-].
What is the InChIKey of N-methyl-4-nitro-N-(piperidin-3-ylmethyl)-1,3-benzothiazol-5-amine?
The InChIKey is LAHUHKDSDWVWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-17(8-10-3-2-6-15-7-10)11-4-5-12-13(16-9-21-12)14(11)18(19)20/h4-5,9-10,15H,2-3,6-8H2,1H3.
What are the key properties of N-methyl-4-nitro-N-(piperidin-3-ylmethyl)-1,3-benzothiazol-5-amine?
N-methyl-4-nitro-N-(piperidin-3-ylmethyl)-1,3-benzothiazol-5-amine has a molecular weight of 306.39 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-nitro-N-(piperidin-3-ylmethyl)-1,3-benzothiazol-5-amine is sourced from PubChem (CID 106642823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).