2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine

C19H24N4O2S — CID 118911158

IUPAC2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine
SMILESC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2nc3c(s2)CNCC3)CC1
InChIInChI=1S/C19H24N4O2S/c1-13(14-2-3-16-17(10-14)25-12-24-16)22-6-8-23(9-7-22)19-21-15-4-5-20-11-18(15)26-19/h2-3,10,13,20H,4-9,11-12H2,1H3/t13-/m0/s1
InChIKeyMAPNPTPJWVFBEX-ZDUSSCGKSA-N
MW372.49 g/mol
LogP2.40
Rot. Bonds3

About 2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine

2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine (PubChem CID 118911158) has the molecular formula C19H24N4O2S and a molecular weight of 372.49 g/mol. Its IUPAC name is 2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine.

Molecular Properties

Compound Name2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine
PubChem CID118911158
Molecular FormulaC19H24N4O2S
Molecular Weight372.49 g/mol
Exact Mass372.16
IUPAC Name2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine
SMILESC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2nc3c(s2)CNCC3)CC1
InChIInChI=1S/C19H24N4O2S/c1-13(14-2-3-16-17(10-14)25-12-24-16)22-6-8-23(9-7-22)19-21-15-4-5-20-11-18(15)26-19/h2-3,10,13,20H,4-9,11-12H2,1H3/t13-/m0/s1
InChIKeyMAPNPTPJWVFBEX-ZDUSSCGKSA-N
XLogP2.40
TPSA49.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine?
The IUPAC name of 2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine (CID 118911158) is 2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine.
What is the SMILES notation for 2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine?
The canonical SMILES for 2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine is C[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2nc3c(s2)CNCC3)CC1.
What is the InChIKey of 2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine?
The InChIKey is MAPNPTPJWVFBEX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H24N4O2S/c1-13(14-2-3-16-17(10-14)25-12-24-16)22-6-8-23(9-7-22)19-21-15-4-5-20-11-18(15)26-19/h2-3,10,13,20H,4-9,11-12H2,1H3/t13-/m0/s1.
What are the key properties of 2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine?
2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine has a molecular weight of 372.49 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine is sourced from PubChem (CID 118911158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).