1-cyclohexyl-3-[3-oxo-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propyl]urea

C22H36N6O2 — CID 42951620

IUPAC1-cyclohexyl-3-[3-oxo-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propyl]urea
SMILESO=C(NCCC(=O)N1CCCC(c2nnc3n2CCCCC3)C1)NC1CCCCC1
InChIInChI=1S/C22H36N6O2/c29-20(12-13-23-22(30)24-18-9-3-1-4-10-18)27-14-7-8-17(16-27)21-26-25-19-11-5-2-6-15-28(19)21/h17-18H,1-16H2,(H2,23,24,30)
InChIKeyIWPCJZYTHFOGHD-UHFFFAOYSA-N
MW416.57 g/mol
LogP2.73
Rot. Bonds5

About 1-cyclohexyl-3-[3-oxo-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propyl]urea

1-cyclohexyl-3-[3-oxo-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propyl]urea (PubChem CID 42951620) has the molecular formula C22H36N6O2 and a molecular weight of 416.57 g/mol. Its IUPAC name is 1-cyclohexyl-3-[3-oxo-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propyl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[3-oxo-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propyl]urea
PubChem CID42951620
Molecular FormulaC22H36N6O2
Molecular Weight416.57 g/mol
Exact Mass416.29
IUPAC Name1-cyclohexyl-3-[3-oxo-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propyl]urea
SMILESO=C(NCCC(=O)N1CCCC(c2nnc3n2CCCCC3)C1)NC1CCCCC1
InChIInChI=1S/C22H36N6O2/c29-20(12-13-23-22(30)24-18-9-3-1-4-10-18)27-14-7-8-17(16-27)21-26-25-19-11-5-2-6-15-28(19)21/h17-18H,1-16H2,(H2,23,24,30)
InChIKeyIWPCJZYTHFOGHD-UHFFFAOYSA-N
XLogP2.73
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[3-oxo-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propyl]urea?
The IUPAC name of 1-cyclohexyl-3-[3-oxo-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propyl]urea (CID 42951620) is 1-cyclohexyl-3-[3-oxo-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propyl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[3-oxo-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propyl]urea?
The canonical SMILES for 1-cyclohexyl-3-[3-oxo-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propyl]urea is O=C(NCCC(=O)N1CCCC(c2nnc3n2CCCCC3)C1)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[3-oxo-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propyl]urea?
The InChIKey is IWPCJZYTHFOGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6O2/c29-20(12-13-23-22(30)24-18-9-3-1-4-10-18)27-14-7-8-17(16-27)21-26-25-19-11-5-2-6-15-28(19)21/h17-18H,1-16H2,(H2,23,24,30).
What are the key properties of 1-cyclohexyl-3-[3-oxo-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propyl]urea?
1-cyclohexyl-3-[3-oxo-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propyl]urea has a molecular weight of 416.57 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[3-oxo-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propyl]urea is sourced from PubChem (CID 42951620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).