2-[1-[2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carbonylamino)acetyl]piperidin-4-yl]oxyacetic acid

C17H23N3O5S — CID 67748751

IUPAC2-[1-[2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carbonylamino)acetyl]piperidin-4-yl]oxyacetic acid
SMILESO=C(O)COC1CCN(C(=O)CNC(=O)c2cc3c(s2)CCNC3)CC1
InChIInChI=1S/C17H23N3O5S/c21-15(20-5-2-12(3-6-20)25-10-16(22)23)9-19-17(24)14-7-11-8-18-4-1-13(11)26-14/h7,12,18H,1-6,8-10H2,(H,19,24)(H,22,23)
InChIKeyPYOBRVNMPMWWTA-UHFFFAOYSA-N
MW381.45 g/mol
LogP0.22
Rot. Bonds6

About 2-[1-[2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carbonylamino)acetyl]piperidin-4-yl]oxyacetic acid

2-[1-[2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carbonylamino)acetyl]piperidin-4-yl]oxyacetic acid (PubChem CID 67748751) has the molecular formula C17H23N3O5S and a molecular weight of 381.45 g/mol. Its IUPAC name is 2-[1-[2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carbonylamino)acetyl]piperidin-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carbonylamino)acetyl]piperidin-4-yl]oxyacetic acid
PubChem CID67748751
Molecular FormulaC17H23N3O5S
Molecular Weight381.45 g/mol
Exact Mass381.14
IUPAC Name2-[1-[2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carbonylamino)acetyl]piperidin-4-yl]oxyacetic acid
SMILESO=C(O)COC1CCN(C(=O)CNC(=O)c2cc3c(s2)CCNC3)CC1
InChIInChI=1S/C17H23N3O5S/c21-15(20-5-2-12(3-6-20)25-10-16(22)23)9-19-17(24)14-7-11-8-18-4-1-13(11)26-14/h7,12,18H,1-6,8-10H2,(H,19,24)(H,22,23)
InChIKeyPYOBRVNMPMWWTA-UHFFFAOYSA-N
XLogP0.22
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carbonylamino)acetyl]piperidin-4-yl]oxyacetic acid?
The IUPAC name of 2-[1-[2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carbonylamino)acetyl]piperidin-4-yl]oxyacetic acid (CID 67748751) is 2-[1-[2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carbonylamino)acetyl]piperidin-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carbonylamino)acetyl]piperidin-4-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carbonylamino)acetyl]piperidin-4-yl]oxyacetic acid is O=C(O)COC1CCN(C(=O)CNC(=O)c2cc3c(s2)CCNC3)CC1.
What is the InChIKey of 2-[1-[2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carbonylamino)acetyl]piperidin-4-yl]oxyacetic acid?
The InChIKey is PYOBRVNMPMWWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5S/c21-15(20-5-2-12(3-6-20)25-10-16(22)23)9-19-17(24)14-7-11-8-18-4-1-13(11)26-14/h7,12,18H,1-6,8-10H2,(H,19,24)(H,22,23).
What are the key properties of 2-[1-[2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carbonylamino)acetyl]piperidin-4-yl]oxyacetic acid?
2-[1-[2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carbonylamino)acetyl]piperidin-4-yl]oxyacetic acid has a molecular weight of 381.45 g/mol, XLogP of 0.22, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carbonylamino)acetyl]piperidin-4-yl]oxyacetic acid is sourced from PubChem (CID 67748751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).