2-[2-[(3S)-3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-4-methyl-1,3-thiazole

C22H33N3OS — CID 166506707

IUPAC2-[2-[(3S)-3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-4-methyl-1,3-thiazole
SMILESCCOC[C@@]1(CCc2nc(C)cs2)CCN(C(C)(C)c2ccc(C)nc2)C1
InChIInChI=1S/C22H33N3OS/c1-6-26-16-22(10-9-20-24-18(3)14-27-20)11-12-25(15-22)21(4,5)19-8-7-17(2)23-13-19/h7-8,13-14H,6,9-12,15-16H2,1-5H3/t22-/m0/s1
InChIKeyPNCPETLOGDEVEW-QFIPXVFZSA-N
MW387.59 g/mol
LogP4.75
Rot. Bonds8

About 2-[2-[(3S)-3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-4-methyl-1,3-thiazole

2-[2-[(3S)-3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-4-methyl-1,3-thiazole (PubChem CID 166506707) has the molecular formula C22H33N3OS and a molecular weight of 387.59 g/mol. Its IUPAC name is 2-[2-[(3S)-3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name2-[2-[(3S)-3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-4-methyl-1,3-thiazole
PubChem CID166506707
Molecular FormulaC22H33N3OS
Molecular Weight387.59 g/mol
Exact Mass387.23
IUPAC Name2-[2-[(3S)-3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-4-methyl-1,3-thiazole
SMILESCCOC[C@@]1(CCc2nc(C)cs2)CCN(C(C)(C)c2ccc(C)nc2)C1
InChIInChI=1S/C22H33N3OS/c1-6-26-16-22(10-9-20-24-18(3)14-27-20)11-12-25(15-22)21(4,5)19-8-7-17(2)23-13-19/h7-8,13-14H,6,9-12,15-16H2,1-5H3/t22-/m0/s1
InChIKeyPNCPETLOGDEVEW-QFIPXVFZSA-N
XLogP4.75
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.59
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S)-3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-4-methyl-1,3-thiazole?
The IUPAC name of 2-[2-[(3S)-3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-4-methyl-1,3-thiazole (CID 166506707) is 2-[2-[(3S)-3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 2-[2-[(3S)-3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-4-methyl-1,3-thiazole?
The canonical SMILES for 2-[2-[(3S)-3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-4-methyl-1,3-thiazole is CCOC[C@@]1(CCc2nc(C)cs2)CCN(C(C)(C)c2ccc(C)nc2)C1.
What is the InChIKey of 2-[2-[(3S)-3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-4-methyl-1,3-thiazole?
The InChIKey is PNCPETLOGDEVEW-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H33N3OS/c1-6-26-16-22(10-9-20-24-18(3)14-27-20)11-12-25(15-22)21(4,5)19-8-7-17(2)23-13-19/h7-8,13-14H,6,9-12,15-16H2,1-5H3/t22-/m0/s1.
What are the key properties of 2-[2-[(3S)-3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-4-methyl-1,3-thiazole?
2-[2-[(3S)-3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-4-methyl-1,3-thiazole has a molecular weight of 387.59 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3S)-3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 166506707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).