N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)-1,3-benzothiazol-5-amine

C13H16N4O2S — CID 106618625

IUPACN-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)-1,3-benzothiazol-5-amine
SMILESCN(CC1CCCN1)c1ccc2scnc2c1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O2S/c1-16(7-9-3-2-6-14-9)10-4-5-11-12(15-8-20-11)13(10)17(18)19/h4-5,8-9,14H,2-3,6-7H2,1H3
InChIKeyBSTALSOUGQPOKS-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.39
Rot. Bonds4

About N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)-1,3-benzothiazol-5-amine

N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)-1,3-benzothiazol-5-amine (PubChem CID 106618625) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)-1,3-benzothiazol-5-amine.

Molecular Properties

Compound NameN-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)-1,3-benzothiazol-5-amine
PubChem CID106618625
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC NameN-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)-1,3-benzothiazol-5-amine
SMILESCN(CC1CCCN1)c1ccc2scnc2c1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O2S/c1-16(7-9-3-2-6-14-9)10-4-5-11-12(15-8-20-11)13(10)17(18)19/h4-5,8-9,14H,2-3,6-7H2,1H3
InChIKeyBSTALSOUGQPOKS-UHFFFAOYSA-N
XLogP2.39
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.39
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-methyl-4-nitro-N-(piperidin-3-ylmethyl)-1,3-benzothiazol-5-amine
CID 106642823
4-nitro-N-(pyrrolidin-2-ylmethyl)-1,3-benzothiazol-5-amine
CID 62542535
N-(azetidin-3-yl)-N-ethyl-4-nitro-1,3-benzothiazol-5-amine
CID 66181987
N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethyl)aniline
CID 106618663
2-[cyclopropyl-(4-nitro-1,3-benzothiazol-5-yl)amino]ethanol
CID 61146680
N-methyl-8-nitro-N-(pyrrolidin-2-ylmethyl)isoquinolin-5-amine
CID 106618745
4-nitro-5-[(3S)-piperidin-3-yl]oxy-1,3-benzothiazole
CID 66245627
5-[methyl(pyrrolidin-2-ylmethyl)amino]-2-nitrobenzonitrile
CID 106618500
N,2-dimethyl-3-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106642155
N-methyl-6-nitro-N-[[(2R)-pyrrolidin-2-yl]methyl]quinoxalin-2-amine
CID 97164338
5-fluoro-N-methyl-2-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106642153
5-N-(cyclobutylmethyl)-5-N-methyl-1,3-benzothiazole-4,5-diamine
CID 62861479

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)-1,3-benzothiazol-5-amine?
The IUPAC name of N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)-1,3-benzothiazol-5-amine (CID 106618625) is N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)-1,3-benzothiazol-5-amine.
What is the SMILES notation for N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)-1,3-benzothiazol-5-amine?
The canonical SMILES for N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)-1,3-benzothiazol-5-amine is CN(CC1CCCN1)c1ccc2scnc2c1[N+](=O)[O-].
What is the InChIKey of N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)-1,3-benzothiazol-5-amine?
The InChIKey is BSTALSOUGQPOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-16(7-9-3-2-6-14-9)10-4-5-11-12(15-8-20-11)13(10)17(18)19/h4-5,8-9,14H,2-3,6-7H2,1H3.
What are the key properties of N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)-1,3-benzothiazol-5-amine?
N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)-1,3-benzothiazol-5-amine has a molecular weight of 292.36 g/mol, XLogP of 2.39, 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-(pyrrolidin-2-ylmethyl)-1,3-benzothiazol-5-amine is sourced from PubChem (CID 106618625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).