6-tert-butyl-3-[[1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one

C21H30N4OS — CID 126944513

IUPAC6-tert-butyl-3-[[1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one
SMILESCC(C)(C)c1cc(=O)n(CC2CCN(Cc3nc4c(s3)CCC4)CC2)cn1
InChIInChI=1S/C21H30N4OS/c1-21(2,3)18-11-20(26)25(14-22-18)12-15-7-9-24(10-8-15)13-19-23-16-5-4-6-17(16)27-19/h11,14-15H,4-10,12-13H2,1-3H3
InChIKeyVMVQEZMRGKCQCR-UHFFFAOYSA-N
MW386.57 g/mol
LogP3.40
Rot. Bonds4

About 6-tert-butyl-3-[[1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one

6-tert-butyl-3-[[1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one (PubChem CID 126944513) has the molecular formula C21H30N4OS and a molecular weight of 386.57 g/mol. Its IUPAC name is 6-tert-butyl-3-[[1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-tert-butyl-3-[[1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one
PubChem CID126944513
Molecular FormulaC21H30N4OS
Molecular Weight386.57 g/mol
Exact Mass386.21
IUPAC Name6-tert-butyl-3-[[1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one
SMILESCC(C)(C)c1cc(=O)n(CC2CCN(Cc3nc4c(s3)CCC4)CC2)cn1
InChIInChI=1S/C21H30N4OS/c1-21(2,3)18-11-20(26)25(14-22-18)12-15-7-9-24(10-8-15)13-19-23-16-5-4-6-17(16)27-19/h11,14-15H,4-10,12-13H2,1-3H3
InChIKeyVMVQEZMRGKCQCR-UHFFFAOYSA-N
XLogP3.40
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.57
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-[[1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one?
The IUPAC name of 6-tert-butyl-3-[[1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one (CID 126944513) is 6-tert-butyl-3-[[1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 6-tert-butyl-3-[[1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 6-tert-butyl-3-[[1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one is CC(C)(C)c1cc(=O)n(CC2CCN(Cc3nc4c(s3)CCC4)CC2)cn1.
What is the InChIKey of 6-tert-butyl-3-[[1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one?
The InChIKey is VMVQEZMRGKCQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4OS/c1-21(2,3)18-11-20(26)25(14-22-18)12-15-7-9-24(10-8-15)13-19-23-16-5-4-6-17(16)27-19/h11,14-15H,4-10,12-13H2,1-3H3.
What are the key properties of 6-tert-butyl-3-[[1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one?
6-tert-butyl-3-[[1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one has a molecular weight of 386.57 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-[[1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 126944513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).