1-(1,3-benzothiazol-2-yl)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]piperidin-4-amine

C18H23N5S2 — CID 72838026

IUPAC1-(1,3-benzothiazol-2-yl)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]piperidin-4-amine
SMILESCn1ccnc1SCCNC1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C18H23N5S2/c1-22-12-8-20-17(22)24-13-9-19-14-6-10-23(11-7-14)18-21-15-4-2-3-5-16(15)25-18/h2-5,8,12,14,19H,6-7,9-11,13H2,1H3
InChIKeyOFLWWRCBQANCBF-UHFFFAOYSA-N
MW373.55 g/mol
LogP3.38
Rot. Bonds6

About 1-(1,3-benzothiazol-2-yl)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]piperidin-4-amine

1-(1,3-benzothiazol-2-yl)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]piperidin-4-amine (PubChem CID 72838026) has the molecular formula C18H23N5S2 and a molecular weight of 373.55 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]piperidin-4-amine.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]piperidin-4-amine
PubChem CID72838026
Molecular FormulaC18H23N5S2
Molecular Weight373.55 g/mol
Exact Mass373.14
IUPAC Name1-(1,3-benzothiazol-2-yl)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]piperidin-4-amine
SMILESCn1ccnc1SCCNC1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C18H23N5S2/c1-22-12-8-20-17(22)24-13-9-19-14-6-10-23(11-7-14)18-21-15-4-2-3-5-16(15)25-18/h2-5,8,12,14,19H,6-7,9-11,13H2,1H3
InChIKeyOFLWWRCBQANCBF-UHFFFAOYSA-N
XLogP3.38
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.55
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]piperidin-4-amine?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]piperidin-4-amine (CID 72838026) is 1-(1,3-benzothiazol-2-yl)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]piperidin-4-amine.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]piperidin-4-amine?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]piperidin-4-amine is Cn1ccnc1SCCNC1CCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]piperidin-4-amine?
The InChIKey is OFLWWRCBQANCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5S2/c1-22-12-8-20-17(22)24-13-9-19-14-6-10-23(11-7-14)18-21-15-4-2-3-5-16(15)25-18/h2-5,8,12,14,19H,6-7,9-11,13H2,1H3.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]piperidin-4-amine?
1-(1,3-benzothiazol-2-yl)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]piperidin-4-amine has a molecular weight of 373.55 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]piperidin-4-amine is sourced from PubChem (CID 72838026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).