N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)ethanamine

C18H28N4S — CID 46986933

IUPACN-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)ethanamine
SMILESCCN(Cc1nc2c(s1)CCCC2)Cc1c(C)nn(CC)c1C
InChIInChI=1S/C18H28N4S/c1-5-21(11-15-13(3)20-22(6-2)14(15)4)12-18-19-16-9-7-8-10-17(16)23-18/h5-12H2,1-4H3
InChIKeyYIUDHEMJTCKZMZ-UHFFFAOYSA-N
MW332.52 g/mol
LogP3.88
Rot. Bonds6

About N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)ethanamine

N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)ethanamine (PubChem CID 46986933) has the molecular formula C18H28N4S and a molecular weight of 332.52 g/mol. Its IUPAC name is N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)ethanamine.

Molecular Properties

Compound NameN-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)ethanamine
PubChem CID46986933
Molecular FormulaC18H28N4S
Molecular Weight332.52 g/mol
Exact Mass332.20
IUPAC NameN-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)ethanamine
SMILESCCN(Cc1nc2c(s1)CCCC2)Cc1c(C)nn(CC)c1C
InChIInChI=1S/C18H28N4S/c1-5-21(11-15-13(3)20-22(6-2)14(15)4)12-18-19-16-9-7-8-10-17(16)23-18/h5-12H2,1-4H3
InChIKeyYIUDHEMJTCKZMZ-UHFFFAOYSA-N
XLogP3.88
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.52
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)ethanamine?
The IUPAC name of N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)ethanamine (CID 46986933) is N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)ethanamine.
What is the SMILES notation for N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)ethanamine?
The canonical SMILES for N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)ethanamine is CCN(Cc1nc2c(s1)CCCC2)Cc1c(C)nn(CC)c1C.
What is the InChIKey of N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)ethanamine?
The InChIKey is YIUDHEMJTCKZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4S/c1-5-21(11-15-13(3)20-22(6-2)14(15)4)12-18-19-16-9-7-8-10-17(16)23-18/h5-12H2,1-4H3.
What are the key properties of N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)ethanamine?
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)ethanamine has a molecular weight of 332.52 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)ethanamine is sourced from PubChem (CID 46986933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).