N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine

C16H20N4S — CID 62041087

IUPACN-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine
SMILESCc1[nH]ncc1CCCNC(C)c1nc2ccccc2s1
InChIInChI=1S/C16H20N4S/c1-11-13(10-18-20-11)6-5-9-17-12(2)16-19-14-7-3-4-8-15(14)21-16/h3-4,7-8,10,12,17H,5-6,9H2,1-2H3,(H,18,20)
InChIKeyDRPHQTCHTIFMND-UHFFFAOYSA-N
MW300.43 g/mol
LogP3.61
Rot. Bonds6

About N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine

N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine (PubChem CID 62041087) has the molecular formula C16H20N4S and a molecular weight of 300.43 g/mol. Its IUPAC name is N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine.

Molecular Properties

Compound NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine
PubChem CID62041087
Molecular FormulaC16H20N4S
Molecular Weight300.43 g/mol
Exact Mass300.14
IUPAC NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine
SMILESCc1[nH]ncc1CCCNC(C)c1nc2ccccc2s1
InChIInChI=1S/C16H20N4S/c1-11-13(10-18-20-11)6-5-9-17-12(2)16-19-14-7-3-4-8-15(14)21-16/h3-4,7-8,10,12,17H,5-6,9H2,1-2H3,(H,18,20)
InChIKeyDRPHQTCHTIFMND-UHFFFAOYSA-N
XLogP3.61
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzothiazol-2-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine
CID 54896322
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 43179013
1-(1,3-benzothiazol-2-yl)-N-[2-(1H-imidazol-5-yl)ethyl]ethanamine
CID 65232248
1-(1,3-benzothiazol-2-yl)-N-(2-methylsulfanylethyl)ethanamine
CID 60672734
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methylsulfinylpropan-1-amine
CID 113261728
N-[1-(4-methoxyphenyl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine
CID 62039810
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine
CID 62038123
1-(1,3-benzothiazol-2-yl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]ethanamine
CID 103777122
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 43181788
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-pyrazol-1-ylpropan-1-amine
CID 115708583
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-(2-methylimidazol-1-yl)butan-1-amine
CID 97232749
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N'-cyclopropyl-N'-methylethane-1,2-diamine
CID 62976259

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine?
The IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine (CID 62041087) is N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine.
What is the SMILES notation for N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine?
The canonical SMILES for N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine is Cc1[nH]ncc1CCCNC(C)c1nc2ccccc2s1.
What is the InChIKey of N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine?
The InChIKey is DRPHQTCHTIFMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4S/c1-11-13(10-18-20-11)6-5-9-17-12(2)16-19-14-7-3-4-8-15(14)21-16/h3-4,7-8,10,12,17H,5-6,9H2,1-2H3,(H,18,20).
What are the key properties of N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine?
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine has a molecular weight of 300.43 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine is sourced from PubChem (CID 62041087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).