1-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-[(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methyl]urea

C16H24N4OS — CID 128858977

IUPAC1-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-[(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methyl]urea
SMILESCN1CC=C(CNC(=O)Nc2nc3c(s2)CCC3(C)C)CC1
InChIInChI=1S/C16H24N4OS/c1-16(2)7-4-12-13(16)18-15(22-12)19-14(21)17-10-11-5-8-20(3)9-6-11/h5H,4,6-10H2,1-3H3,(H2,17,18,19,21)
InChIKeyLVKFYLGOOKTKMV-UHFFFAOYSA-N
MW320.46 g/mol
LogP2.75
Rot. Bonds3

About 1-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-[(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methyl]urea

1-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-[(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methyl]urea (PubChem CID 128858977) has the molecular formula C16H24N4OS and a molecular weight of 320.46 g/mol. Its IUPAC name is 1-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-[(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-[(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methyl]urea
PubChem CID128858977
Molecular FormulaC16H24N4OS
Molecular Weight320.46 g/mol
Exact Mass320.17
IUPAC Name1-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-[(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methyl]urea
SMILESCN1CC=C(CNC(=O)Nc2nc3c(s2)CCC3(C)C)CC1
InChIInChI=1S/C16H24N4OS/c1-16(2)7-4-12-13(16)18-15(22-12)19-14(21)17-10-11-5-8-20(3)9-6-11/h5H,4,6-10H2,1-3H3,(H2,17,18,19,21)
InChIKeyLVKFYLGOOKTKMV-UHFFFAOYSA-N
XLogP2.75
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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-[(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methyl]urea?
The IUPAC name of 1-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-[(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methyl]urea (CID 128858977) is 1-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-[(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methyl]urea.
What is the SMILES notation for 1-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-[(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methyl]urea?
The canonical SMILES for 1-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-[(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methyl]urea is CN1CC=C(CNC(=O)Nc2nc3c(s2)CCC3(C)C)CC1.
What is the InChIKey of 1-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-[(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methyl]urea?
The InChIKey is LVKFYLGOOKTKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4OS/c1-16(2)7-4-12-13(16)18-15(22-12)19-14(21)17-10-11-5-8-20(3)9-6-11/h5H,4,6-10H2,1-3H3,(H2,17,18,19,21).
What are the key properties of 1-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-[(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methyl]urea?
1-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-[(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methyl]urea has a molecular weight of 320.46 g/mol, XLogP of 2.75, 3 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-[(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methyl]urea is sourced from PubChem (CID 128858977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).