1-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-(oxan-4-yl)urea

C14H21N3O2S — CID 128858667

IUPAC1-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-(oxan-4-yl)urea
SMILESCC1(C)CCc2sc(NC(=O)NC3CCOCC3)nc21
InChIInChI=1S/C14H21N3O2S/c1-14(2)6-3-10-11(14)16-13(20-10)17-12(18)15-9-4-7-19-8-5-9/h9H,3-8H2,1-2H3,(H2,15,16,17,18)
InChIKeyNXBWOXQHYYQELO-UHFFFAOYSA-N
MW295.41 g/mol
LogP2.67
Rot. Bonds2

About 1-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-(oxan-4-yl)urea

1-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-(oxan-4-yl)urea (PubChem CID 128858667) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 1-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-(oxan-4-yl)urea.

Molecular Properties

Compound Name1-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-(oxan-4-yl)urea
PubChem CID128858667
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name1-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-(oxan-4-yl)urea
SMILESCC1(C)CCc2sc(NC(=O)NC3CCOCC3)nc21
InChIInChI=1S/C14H21N3O2S/c1-14(2)6-3-10-11(14)16-13(20-10)17-12(18)15-9-4-7-19-8-5-9/h9H,3-8H2,1-2H3,(H2,15,16,17,18)
InChIKeyNXBWOXQHYYQELO-UHFFFAOYSA-N
XLogP2.67
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-(oxan-4-yl)urea?
The IUPAC name of 1-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-(oxan-4-yl)urea (CID 128858667) is 1-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-(oxan-4-yl)urea.
What is the SMILES notation for 1-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-(oxan-4-yl)urea?
The canonical SMILES for 1-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-(oxan-4-yl)urea is CC1(C)CCc2sc(NC(=O)NC3CCOCC3)nc21.
What is the InChIKey of 1-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-(oxan-4-yl)urea?
The InChIKey is NXBWOXQHYYQELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-14(2)6-3-10-11(14)16-13(20-10)17-12(18)15-9-4-7-19-8-5-9/h9H,3-8H2,1-2H3,(H2,15,16,17,18).
What are the key properties of 1-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-(oxan-4-yl)urea?
1-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-(oxan-4-yl)urea has a molecular weight of 295.41 g/mol, XLogP of 2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-(oxan-4-yl)urea is sourced from PubChem (CID 128858667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).