N-(1,3-benzothiazol-2-ylmethyl)-1,5-dimethylpyrazol-3-amine

C13H14N4S — CID 114253553

IUPACN-(1,3-benzothiazol-2-ylmethyl)-1,5-dimethylpyrazol-3-amine
SMILESCc1cc(NCc2nc3ccccc3s2)nn1C
InChIInChI=1S/C13H14N4S/c1-9-7-12(16-17(9)2)14-8-13-15-10-5-3-4-6-11(10)18-13/h3-7H,8H2,1-2H3,(H,14,16)
InChIKeyMBTGKRREFLMWPB-UHFFFAOYSA-N
MW258.35 g/mol
LogP2.95
Rot. Bonds3

About N-(1,3-benzothiazol-2-ylmethyl)-1,5-dimethylpyrazol-3-amine

N-(1,3-benzothiazol-2-ylmethyl)-1,5-dimethylpyrazol-3-amine (PubChem CID 114253553) has the molecular formula C13H14N4S and a molecular weight of 258.35 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-1,5-dimethylpyrazol-3-amine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-1,5-dimethylpyrazol-3-amine
PubChem CID114253553
Molecular FormulaC13H14N4S
Molecular Weight258.35 g/mol
Exact Mass258.09
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-1,5-dimethylpyrazol-3-amine
SMILESCc1cc(NCc2nc3ccccc3s2)nn1C
InChIInChI=1S/C13H14N4S/c1-9-7-12(16-17(9)2)14-8-13-15-10-5-3-4-6-11(10)18-13/h3-7H,8H2,1-2H3,(H,14,16)
InChIKeyMBTGKRREFLMWPB-UHFFFAOYSA-N
XLogP2.95
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-2,5-dimethylpyrazole-3-carboxamide
CID 11637801
N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-3,5-dimethylaniline
CID 107573635
1-N-(1,3-benzothiazol-2-ylmethyl)-2-N,2-N-dimethylbenzene-1,2-diamine
CID 106759597
N-(1,3-benzothiazol-2-ylmethyl)-2-bromo-5-methylaniline
CID 82757804
N-[(2,6-dimethylphenyl)methyl]-1,5-dimethylpyrazol-3-amine
CID 113349771
N-(1,3-benzothiazol-2-ylmethyl)-3,5-dichloroaniline
CID 60671399
N-(1,3-benzothiazol-2-ylmethyl)-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 38135979
N-(1,3-benzothiazol-2-ylmethyl)-3,5-dimethoxyaniline
CID 60672849
4-[[(1,5-dimethylpyrazol-3-yl)amino]methyl]benzene-1,3-diol
CID 19627587
N-(1,3-benzothiazol-2-ylmethyl)-2-iodoaniline
CID 60678883
N-(1,3-benzothiazol-2-ylmethyl)-3-chloroaniline
CID 60671297
(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 38284059

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-1,5-dimethylpyrazol-3-amine?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-1,5-dimethylpyrazol-3-amine (CID 114253553) is N-(1,3-benzothiazol-2-ylmethyl)-1,5-dimethylpyrazol-3-amine.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-1,5-dimethylpyrazol-3-amine?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-1,5-dimethylpyrazol-3-amine is Cc1cc(NCc2nc3ccccc3s2)nn1C.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-1,5-dimethylpyrazol-3-amine?
The InChIKey is MBTGKRREFLMWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4S/c1-9-7-12(16-17(9)2)14-8-13-15-10-5-3-4-6-11(10)18-13/h3-7H,8H2,1-2H3,(H,14,16).
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-1,5-dimethylpyrazol-3-amine?
N-(1,3-benzothiazol-2-ylmethyl)-1,5-dimethylpyrazol-3-amine has a molecular weight of 258.35 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-1,5-dimethylpyrazol-3-amine is sourced from PubChem (CID 114253553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).