3-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-amine

C16H24N4S — CID 82167647

IUPAC3-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-amine
SMILESCc1cc(C)c2sc(N3CCN(CCCN)CC3)nc2c1
InChIInChI=1S/C16H24N4S/c1-12-10-13(2)15-14(11-12)18-16(21-15)20-8-6-19(7-9-20)5-3-4-17/h10-11H,3-9,17H2,1-2H3
InChIKeyQXBCBBASVAFCLO-UHFFFAOYSA-N
MW304.46 g/mol
LogP2.38
Rot. Bonds4

About 3-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-amine

3-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-amine (PubChem CID 82167647) has the molecular formula C16H24N4S and a molecular weight of 304.46 g/mol. Its IUPAC name is 3-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-amine
PubChem CID82167647
Molecular FormulaC16H24N4S
Molecular Weight304.46 g/mol
Exact Mass304.17
IUPAC Name3-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-amine
SMILESCc1cc(C)c2sc(N3CCN(CCCN)CC3)nc2c1
InChIInChI=1S/C16H24N4S/c1-12-10-13(2)15-14(11-12)18-16(21-15)20-8-6-19(7-9-20)5-3-4-17/h10-11H,3-9,17H2,1-2H3
InChIKeyQXBCBBASVAFCLO-UHFFFAOYSA-N
XLogP2.38
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-amine?
The IUPAC name of 3-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-amine (CID 82167647) is 3-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-amine.
What is the SMILES notation for 3-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-amine?
The canonical SMILES for 3-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-amine is Cc1cc(C)c2sc(N3CCN(CCCN)CC3)nc2c1.
What is the InChIKey of 3-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-amine?
The InChIKey is QXBCBBASVAFCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4S/c1-12-10-13(2)15-14(11-12)18-16(21-15)20-8-6-19(7-9-20)5-3-4-17/h10-11H,3-9,17H2,1-2H3.
What are the key properties of 3-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-amine?
3-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-amine has a molecular weight of 304.46 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-amine is sourced from PubChem (CID 82167647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).