4-(oxan-4-yl)-2-(pyrrolidin-3-ylmethyl)-1,3-thiazole

C13H20N2OS — CID 116828990

IUPAC4-(oxan-4-yl)-2-(pyrrolidin-3-ylmethyl)-1,3-thiazole
SMILESc1sc(CC2CCNC2)nc1C1CCOCC1
InChIInChI=1S/C13H20N2OS/c1-4-14-8-10(1)7-13-15-12(9-17-13)11-2-5-16-6-3-11/h9-11,14H,1-8H2
InChIKeyPCWAHUZEHWHNAF-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.19
Rot. Bonds3

About 4-(oxan-4-yl)-2-(pyrrolidin-3-ylmethyl)-1,3-thiazole

4-(oxan-4-yl)-2-(pyrrolidin-3-ylmethyl)-1,3-thiazole (PubChem CID 116828990) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 4-(oxan-4-yl)-2-(pyrrolidin-3-ylmethyl)-1,3-thiazole.

Molecular Properties

Compound Name4-(oxan-4-yl)-2-(pyrrolidin-3-ylmethyl)-1,3-thiazole
PubChem CID116828990
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name4-(oxan-4-yl)-2-(pyrrolidin-3-ylmethyl)-1,3-thiazole
SMILESc1sc(CC2CCNC2)nc1C1CCOCC1
InChIInChI=1S/C13H20N2OS/c1-4-14-8-10(1)7-13-15-12(9-17-13)11-2-5-16-6-3-11/h9-11,14H,1-8H2
InChIKeyPCWAHUZEHWHNAF-UHFFFAOYSA-N
XLogP2.19
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(oxan-4-yl)-2-(piperidin-4-ylmethyl)-1,3-thiazole
CID 116828968
2-(azetidin-3-ylmethyl)-4-piperidin-4-yl-1,3-thiazole
CID 115042296
4-cyclobutyl-2-(piperidin-3-ylmethyl)-1,3-thiazole
CID 115041796
2-(azetidin-3-ylmethyl)-4-pyrrolidin-3-yl-1,3-thiazole
CID 115034159
2-(azetidin-3-ylmethyl)-4-cyclopropyl-1,3-thiazole
CID 105448612
2-(oxan-4-yl)-4-(pyrrolidin-3-ylmethyl)-1,3-thiazole
CID 116888781
2-(azetidin-3-ylmethyl)-4-piperidin-3-yl-1,3-thiazole
CID 115042270
4-(oxan-4-yl)-2-piperidin-4-yl-1,3-thiazole
CID 116965399
4-propan-2-yl-2-(pyrrolidin-3-ylmethyl)-1,3-thiazole
CID 105464499
5-(oxan-4-yl)-3-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole
CID 86820422
4-(2-fluoropropan-2-yl)-2-(pyrrolidin-3-ylmethyl)-1,3-thiazole
CID 84792291
N-methyl-1-[2-(pyrrolidin-3-ylmethyl)-1,3-thiazol-4-yl]methanamine
CID 115087985

Frequently Asked Questions

What is the IUPAC name of 4-(oxan-4-yl)-2-(pyrrolidin-3-ylmethyl)-1,3-thiazole?
The IUPAC name of 4-(oxan-4-yl)-2-(pyrrolidin-3-ylmethyl)-1,3-thiazole (CID 116828990) is 4-(oxan-4-yl)-2-(pyrrolidin-3-ylmethyl)-1,3-thiazole.
What is the SMILES notation for 4-(oxan-4-yl)-2-(pyrrolidin-3-ylmethyl)-1,3-thiazole?
The canonical SMILES for 4-(oxan-4-yl)-2-(pyrrolidin-3-ylmethyl)-1,3-thiazole is c1sc(CC2CCNC2)nc1C1CCOCC1.
What is the InChIKey of 4-(oxan-4-yl)-2-(pyrrolidin-3-ylmethyl)-1,3-thiazole?
The InChIKey is PCWAHUZEHWHNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-4-14-8-10(1)7-13-15-12(9-17-13)11-2-5-16-6-3-11/h9-11,14H,1-8H2.
What are the key properties of 4-(oxan-4-yl)-2-(pyrrolidin-3-ylmethyl)-1,3-thiazole?
4-(oxan-4-yl)-2-(pyrrolidin-3-ylmethyl)-1,3-thiazole has a molecular weight of 252.38 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-4-yl)-2-(pyrrolidin-3-ylmethyl)-1,3-thiazole is sourced from PubChem (CID 116828990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).