3-N-[(1R)-1-phenylpropyl]-1-N-(1,3-thiazol-2-ylmethyl)-5,6,7,8-tetrahydroindolizine-1,3-dicarboxamide

C23H26N4O2S — CID 71696130

IUPAC3-N-[(1R)-1-phenylpropyl]-1-N-(1,3-thiazol-2-ylmethyl)-5,6,7,8-tetrahydroindolizine-1,3-dicarboxamide
SMILESCC[C@@H](NC(=O)c1cc(C(=O)NCc2nccs2)c2n1CCCC2)c1ccccc1
InChIInChI=1S/C23H26N4O2S/c1-2-18(16-8-4-3-5-9-16)26-23(29)20-14-17(19-10-6-7-12-27(19)20)22(28)25-15-21-24-11-13-30-21/h3-5,8-9,11,13-14,18H,2,6-7,10,12,15H2,1H3,(H,25,28)(H,26,29)/t18-/m1/s1
InChIKeyZLYXZZQRBWQKAF-GOSISDBHSA-N
MW422.55 g/mol
LogP4.09
Rot. Bonds7

About 3-N-[(1R)-1-phenylpropyl]-1-N-(1,3-thiazol-2-ylmethyl)-5,6,7,8-tetrahydroindolizine-1,3-dicarboxamide

3-N-[(1R)-1-phenylpropyl]-1-N-(1,3-thiazol-2-ylmethyl)-5,6,7,8-tetrahydroindolizine-1,3-dicarboxamide (PubChem CID 71696130) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is 3-N-[(1R)-1-phenylpropyl]-1-N-(1,3-thiazol-2-ylmethyl)-5,6,7,8-tetrahydroindolizine-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[(1R)-1-phenylpropyl]-1-N-(1,3-thiazol-2-ylmethyl)-5,6,7,8-tetrahydroindolizine-1,3-dicarboxamide
PubChem CID71696130
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name3-N-[(1R)-1-phenylpropyl]-1-N-(1,3-thiazol-2-ylmethyl)-5,6,7,8-tetrahydroindolizine-1,3-dicarboxamide
SMILESCC[C@@H](NC(=O)c1cc(C(=O)NCc2nccs2)c2n1CCCC2)c1ccccc1
InChIInChI=1S/C23H26N4O2S/c1-2-18(16-8-4-3-5-9-16)26-23(29)20-14-17(19-10-6-7-12-27(19)20)22(28)25-15-21-24-11-13-30-21/h3-5,8-9,11,13-14,18H,2,6-7,10,12,15H2,1H3,(H,25,28)(H,26,29)/t18-/m1/s1
InChIKeyZLYXZZQRBWQKAF-GOSISDBHSA-N
XLogP4.09
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-N-[(1R)-1-phenylpropyl]-1-N-(1,3-thiazol-2-ylmethyl)-5,6,7,8-tetrahydroindolizine-1,3-dicarboxamide?
The IUPAC name of 3-N-[(1R)-1-phenylpropyl]-1-N-(1,3-thiazol-2-ylmethyl)-5,6,7,8-tetrahydroindolizine-1,3-dicarboxamide (CID 71696130) is 3-N-[(1R)-1-phenylpropyl]-1-N-(1,3-thiazol-2-ylmethyl)-5,6,7,8-tetrahydroindolizine-1,3-dicarboxamide.
What is the SMILES notation for 3-N-[(1R)-1-phenylpropyl]-1-N-(1,3-thiazol-2-ylmethyl)-5,6,7,8-tetrahydroindolizine-1,3-dicarboxamide?
The canonical SMILES for 3-N-[(1R)-1-phenylpropyl]-1-N-(1,3-thiazol-2-ylmethyl)-5,6,7,8-tetrahydroindolizine-1,3-dicarboxamide is CC[C@@H](NC(=O)c1cc(C(=O)NCc2nccs2)c2n1CCCC2)c1ccccc1.
What is the InChIKey of 3-N-[(1R)-1-phenylpropyl]-1-N-(1,3-thiazol-2-ylmethyl)-5,6,7,8-tetrahydroindolizine-1,3-dicarboxamide?
The InChIKey is ZLYXZZQRBWQKAF-GOSISDBHSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-2-18(16-8-4-3-5-9-16)26-23(29)20-14-17(19-10-6-7-12-27(19)20)22(28)25-15-21-24-11-13-30-21/h3-5,8-9,11,13-14,18H,2,6-7,10,12,15H2,1H3,(H,25,28)(H,26,29)/t18-/m1/s1.
What are the key properties of 3-N-[(1R)-1-phenylpropyl]-1-N-(1,3-thiazol-2-ylmethyl)-5,6,7,8-tetrahydroindolizine-1,3-dicarboxamide?
3-N-[(1R)-1-phenylpropyl]-1-N-(1,3-thiazol-2-ylmethyl)-5,6,7,8-tetrahydroindolizine-1,3-dicarboxamide has a molecular weight of 422.55 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(1R)-1-phenylpropyl]-1-N-(1,3-thiazol-2-ylmethyl)-5,6,7,8-tetrahydroindolizine-1,3-dicarboxamide is sourced from PubChem (CID 71696130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).