1-(4-methyloxan-4-yl)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea

C15H23N3O2S — CID 75391049

IUPAC1-(4-methyloxan-4-yl)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea
SMILESCC1(NC(=O)Nc2nc3c(s2)CCCCC3)CCOCC1
InChIInChI=1S/C15H23N3O2S/c1-15(7-9-20-10-8-15)18-13(19)17-14-16-11-5-3-2-4-6-12(11)21-14/h2-10H2,1H3,(H2,16,17,18,19)
InChIKeyJELRUPPSNMBAAZ-UHFFFAOYSA-N
MW309.44 g/mol
LogP3.10
Rot. Bonds2

About 1-(4-methyloxan-4-yl)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea

1-(4-methyloxan-4-yl)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea (PubChem CID 75391049) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is 1-(4-methyloxan-4-yl)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea.

Molecular Properties

Compound Name1-(4-methyloxan-4-yl)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea
PubChem CID75391049
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name1-(4-methyloxan-4-yl)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea
SMILESCC1(NC(=O)Nc2nc3c(s2)CCCCC3)CCOCC1
InChIInChI=1S/C15H23N3O2S/c1-15(7-9-20-10-8-15)18-13(19)17-14-16-11-5-3-2-4-6-12(11)21-14/h2-10H2,1H3,(H2,16,17,18,19)
InChIKeyJELRUPPSNMBAAZ-UHFFFAOYSA-N
XLogP3.10
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyloxan-4-yl)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea?
The IUPAC name of 1-(4-methyloxan-4-yl)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea (CID 75391049) is 1-(4-methyloxan-4-yl)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea.
What is the SMILES notation for 1-(4-methyloxan-4-yl)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea?
The canonical SMILES for 1-(4-methyloxan-4-yl)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea is CC1(NC(=O)Nc2nc3c(s2)CCCCC3)CCOCC1.
What is the InChIKey of 1-(4-methyloxan-4-yl)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea?
The InChIKey is JELRUPPSNMBAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-15(7-9-20-10-8-15)18-13(19)17-14-16-11-5-3-2-4-6-12(11)21-14/h2-10H2,1H3,(H2,16,17,18,19).
What are the key properties of 1-(4-methyloxan-4-yl)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea?
1-(4-methyloxan-4-yl)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea has a molecular weight of 309.44 g/mol, XLogP of 3.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyloxan-4-yl)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea is sourced from PubChem (CID 75391049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).