2-propan-2-yl-4-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole

C16H27N3S — CID 75370197

IUPAC2-propan-2-yl-4-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole
SMILESCC(C)c1nc(CN2CCCC2CN2CCCC2)cs1
InChIInChI=1S/C16H27N3S/c1-13(2)16-17-14(12-20-16)10-19-9-5-6-15(19)11-18-7-3-4-8-18/h12-13,15H,3-11H2,1-2H3
InChIKeyXOPBPDLUTCBSKS-UHFFFAOYSA-N
MW293.48 g/mol
LogP3.33
Rot. Bonds5

About 2-propan-2-yl-4-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole

2-propan-2-yl-4-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole (PubChem CID 75370197) has the molecular formula C16H27N3S and a molecular weight of 293.48 g/mol. Its IUPAC name is 2-propan-2-yl-4-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-propan-2-yl-4-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole
PubChem CID75370197
Molecular FormulaC16H27N3S
Molecular Weight293.48 g/mol
Exact Mass293.19
IUPAC Name2-propan-2-yl-4-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole
SMILESCC(C)c1nc(CN2CCCC2CN2CCCC2)cs1
InChIInChI=1S/C16H27N3S/c1-13(2)16-17-14(12-20-16)10-19-9-5-6-15(19)11-18-7-3-4-8-18/h12-13,15H,3-11H2,1-2H3
InChIKeyXOPBPDLUTCBSKS-UHFFFAOYSA-N
XLogP3.33
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.48
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-4-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-propan-2-yl-4-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole (CID 75370197) is 2-propan-2-yl-4-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-propan-2-yl-4-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-propan-2-yl-4-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole is CC(C)c1nc(CN2CCCC2CN2CCCC2)cs1.
What is the InChIKey of 2-propan-2-yl-4-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole?
The InChIKey is XOPBPDLUTCBSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3S/c1-13(2)16-17-14(12-20-16)10-19-9-5-6-15(19)11-18-7-3-4-8-18/h12-13,15H,3-11H2,1-2H3.
What are the key properties of 2-propan-2-yl-4-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole?
2-propan-2-yl-4-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole has a molecular weight of 293.48 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-4-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 75370197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).