(2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-thiophen-3-ylacetic acid

C18H18N2O2S2 — CID 164639153

IUPAC(2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-thiophen-3-ylacetic acid
SMILESO=C(O)[C@@H](c1ccsc1)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C18H18N2O2S2/c21-18(22)16(13-7-10-23-11-13)20-8-5-12(6-9-20)17-19-14-3-1-2-4-15(14)24-17/h1-4,7,10-12,16H,5-6,8-9H2,(H,21,22)/t16-/m1/s1
InChIKeyQCSQMJKUEJNAJU-MRXNPFEDSA-N
MW358.49 g/mol
LogP4.36
Rot. Bonds4

About (2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-thiophen-3-ylacetic acid

(2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-thiophen-3-ylacetic acid (PubChem CID 164639153) has the molecular formula C18H18N2O2S2 and a molecular weight of 358.49 g/mol. Its IUPAC name is (2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-thiophen-3-ylacetic acid.

Molecular Properties

Compound Name(2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-thiophen-3-ylacetic acid
PubChem CID164639153
Molecular FormulaC18H18N2O2S2
Molecular Weight358.49 g/mol
Exact Mass358.08
IUPAC Name(2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-thiophen-3-ylacetic acid
SMILESO=C(O)[C@@H](c1ccsc1)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C18H18N2O2S2/c21-18(22)16(13-7-10-23-11-13)20-8-5-12(6-9-20)17-19-14-3-1-2-4-15(14)24-17/h1-4,7,10-12,16H,5-6,8-9H2,(H,21,22)/t16-/m1/s1
InChIKeyQCSQMJKUEJNAJU-MRXNPFEDSA-N
XLogP4.36
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-thiophen-3-ylacetic acid?
The IUPAC name of (2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-thiophen-3-ylacetic acid (CID 164639153) is (2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-thiophen-3-ylacetic acid.
What is the SMILES notation for (2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-thiophen-3-ylacetic acid?
The canonical SMILES for (2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-thiophen-3-ylacetic acid is O=C(O)[C@@H](c1ccsc1)N1CCC(c2nc3ccccc3s2)CC1.
What is the InChIKey of (2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-thiophen-3-ylacetic acid?
The InChIKey is QCSQMJKUEJNAJU-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H18N2O2S2/c21-18(22)16(13-7-10-23-11-13)20-8-5-12(6-9-20)17-19-14-3-1-2-4-15(14)24-17/h1-4,7,10-12,16H,5-6,8-9H2,(H,21,22)/t16-/m1/s1.
What are the key properties of (2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-thiophen-3-ylacetic acid?
(2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-thiophen-3-ylacetic acid has a molecular weight of 358.49 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-thiophen-3-ylacetic acid is sourced from PubChem (CID 164639153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).