1-(1,3-benzothiazol-2-yl)-2-[4-(4-chlorophenyl)piperazin-1-yl]ethanamine

C19H21ClN4S — CID 70186942

IUPAC1-(1,3-benzothiazol-2-yl)-2-[4-(4-chlorophenyl)piperazin-1-yl]ethanamine
SMILESNC(CN1CCN(c2ccc(Cl)cc2)CC1)c1nc2ccccc2s1
InChIInChI=1S/C19H21ClN4S/c20-14-5-7-15(8-6-14)24-11-9-23(10-12-24)13-16(21)19-22-17-3-1-2-4-18(17)25-19/h1-8,16H,9-13,21H2
InChIKeyCYKHLIHYSYFKRN-UHFFFAOYSA-N
MW372.93 g/mol
LogP3.77
Rot. Bonds4

About 1-(1,3-benzothiazol-2-yl)-2-[4-(4-chlorophenyl)piperazin-1-yl]ethanamine

1-(1,3-benzothiazol-2-yl)-2-[4-(4-chlorophenyl)piperazin-1-yl]ethanamine (PubChem CID 70186942) has the molecular formula C19H21ClN4S and a molecular weight of 372.93 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-2-[4-(4-chlorophenyl)piperazin-1-yl]ethanamine.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-2-[4-(4-chlorophenyl)piperazin-1-yl]ethanamine
PubChem CID70186942
Molecular FormulaC19H21ClN4S
Molecular Weight372.93 g/mol
Exact Mass372.12
IUPAC Name1-(1,3-benzothiazol-2-yl)-2-[4-(4-chlorophenyl)piperazin-1-yl]ethanamine
SMILESNC(CN1CCN(c2ccc(Cl)cc2)CC1)c1nc2ccccc2s1
InChIInChI=1S/C19H21ClN4S/c20-14-5-7-15(8-6-14)24-11-9-23(10-12-24)13-16(21)19-22-17-3-1-2-4-18(17)25-19/h1-8,16H,9-13,21H2
InChIKeyCYKHLIHYSYFKRN-UHFFFAOYSA-N
XLogP3.77
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.93
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-2-[4-(4-chlorophenyl)piperazin-1-yl]ethanamine?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-2-[4-(4-chlorophenyl)piperazin-1-yl]ethanamine (CID 70186942) is 1-(1,3-benzothiazol-2-yl)-2-[4-(4-chlorophenyl)piperazin-1-yl]ethanamine.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-2-[4-(4-chlorophenyl)piperazin-1-yl]ethanamine?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-2-[4-(4-chlorophenyl)piperazin-1-yl]ethanamine is NC(CN1CCN(c2ccc(Cl)cc2)CC1)c1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-2-[4-(4-chlorophenyl)piperazin-1-yl]ethanamine?
The InChIKey is CYKHLIHYSYFKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4S/c20-14-5-7-15(8-6-14)24-11-9-23(10-12-24)13-16(21)19-22-17-3-1-2-4-18(17)25-19/h1-8,16H,9-13,21H2.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-2-[4-(4-chlorophenyl)piperazin-1-yl]ethanamine?
1-(1,3-benzothiazol-2-yl)-2-[4-(4-chlorophenyl)piperazin-1-yl]ethanamine has a molecular weight of 372.93 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-2-[4-(4-chlorophenyl)piperazin-1-yl]ethanamine is sourced from PubChem (CID 70186942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).