N-(1,3-benzothiazol-2-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine

C14H16N4S — CID 80688664

IUPACN-(1,3-benzothiazol-2-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine
SMILESCn1cc(CCNCc2nc3ccccc3s2)cn1
InChIInChI=1S/C14H16N4S/c1-18-10-11(8-16-18)6-7-15-9-14-17-12-4-2-3-5-13(12)19-14/h2-5,8,10,15H,6-7,9H2,1H3
InChIKeyFPPQEIJBTIFXNR-UHFFFAOYSA-N
MW272.38 g/mol
LogP2.36
Rot. Bonds5

About N-(1,3-benzothiazol-2-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine

N-(1,3-benzothiazol-2-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine (PubChem CID 80688664) has the molecular formula C14H16N4S and a molecular weight of 272.38 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine
PubChem CID80688664
Molecular FormulaC14H16N4S
Molecular Weight272.38 g/mol
Exact Mass272.11
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine
SMILESCn1cc(CCNCc2nc3ccccc3s2)cn1
InChIInChI=1S/C14H16N4S/c1-18-10-11(8-16-18)6-7-15-9-14-17-12-4-2-3-5-13(12)19-14/h2-5,8,10,15H,6-7,9H2,1H3
InChIKeyFPPQEIJBTIFXNR-UHFFFAOYSA-N
XLogP2.36
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-2-phenylethanamine
CID 28665156
N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(1-methylpyrazol-4-yl)propanamide
CID 118770019
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(1-methylpyrazol-4-yl)propanamide
CID 60527045
N-[(1-methylpyrazol-4-yl)methyl]-2-phenylethanamine;hydrochloride
CID 126966836
N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-methylpyrazole-4-sulfonamide
CID 71866461
4-(1,3-benzothiazol-2-ylmethylamino)butan-2-ol
CID 64912246
N-[(2,6-difluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 112730093
2-(1,3-benzothiazol-2-yl)-N-[(4-methoxyphenyl)methyl]ethanamine
CID 28656150
1-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]naphthalen-2-ol
CID 78916548
4-[2-[(1-methylpyrazol-4-yl)methylamino]ethyl]phenol
CID 61238205
N-[(4-fluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 112730059
4-(1,3-benzothiazol-2-ylmethylamino)butan-1-ol
CID 83961861

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine (CID 80688664) is N-(1,3-benzothiazol-2-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine is Cn1cc(CCNCc2nc3ccccc3s2)cn1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine?
The InChIKey is FPPQEIJBTIFXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4S/c1-18-10-11(8-16-18)6-7-15-9-14-17-12-4-2-3-5-13(12)19-14/h2-5,8,10,15H,6-7,9H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine?
N-(1,3-benzothiazol-2-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine has a molecular weight of 272.38 g/mol, XLogP of 2.36, 5 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)-2-(1-methylpyrazol-4-yl)ethanamine is sourced from PubChem (CID 80688664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).