1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea

C15H24N4O2S — CID 60583638

IUPAC1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea
SMILESCc1ncc(CNC(=O)NCCCN2CCCCCC2=O)s1
InChIInChI=1S/C15H24N4O2S/c1-12-17-10-13(22-12)11-18-15(21)16-7-5-9-19-8-4-2-3-6-14(19)20/h10H,2-9,11H2,1H3,(H2,16,18,21)
InChIKeyDDGUEDWLTUVHQK-UHFFFAOYSA-N
MW324.45 g/mol
LogP2.04
Rot. Bonds6

About 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea

1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea (PubChem CID 60583638) has the molecular formula C15H24N4O2S and a molecular weight of 324.45 g/mol. Its IUPAC name is 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea.

Molecular Properties

Compound Name1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea
PubChem CID60583638
Molecular FormulaC15H24N4O2S
Molecular Weight324.45 g/mol
Exact Mass324.16
IUPAC Name1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea
SMILESCc1ncc(CNC(=O)NCCCN2CCCCCC2=O)s1
InChIInChI=1S/C15H24N4O2S/c1-12-17-10-13(22-12)11-18-15(21)16-7-5-9-19-8-4-2-3-6-14(19)20/h10H,2-9,11H2,1H3,(H2,16,18,21)
InChIKeyDDGUEDWLTUVHQK-UHFFFAOYSA-N
XLogP2.04
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea?
The IUPAC name of 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea (CID 60583638) is 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea.
What is the SMILES notation for 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea?
The canonical SMILES for 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea is Cc1ncc(CNC(=O)NCCCN2CCCCCC2=O)s1.
What is the InChIKey of 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea?
The InChIKey is DDGUEDWLTUVHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2S/c1-12-17-10-13(22-12)11-18-15(21)16-7-5-9-19-8-4-2-3-6-14(19)20/h10H,2-9,11H2,1H3,(H2,16,18,21).
What are the key properties of 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea?
1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea has a molecular weight of 324.45 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea is sourced from PubChem (CID 60583638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).