[[4-[[2-(cyclohexylmethylamino)-1,3-benzoxazol-6-yl]oxy]pyridine-2-carbonyl]amino]carbamic acid

C21H23N5O5 — CID 141187566

IUPAC[[4-[[2-(cyclohexylmethylamino)-1,3-benzoxazol-6-yl]oxy]pyridine-2-carbonyl]amino]carbamic acid
SMILESO=C(O)NNC(=O)c1cc(Oc2ccc3nc(NCC4CCCCC4)oc3c2)ccn1
InChIInChI=1S/C21H23N5O5/c27-19(25-26-21(28)29)17-10-15(8-9-22-17)30-14-6-7-16-18(11-14)31-20(24-16)23-12-13-4-2-1-3-5-13/h6-11,13,26H,1-5,12H2,(H,23,24)(H,25,27)(H,28,29)
InChIKeyBLEZLGJNALRHQM-UHFFFAOYSA-N
MW425.45 g/mol
LogP3.92
Rot. Bonds6

About [[4-[[2-(cyclohexylmethylamino)-1,3-benzoxazol-6-yl]oxy]pyridine-2-carbonyl]amino]carbamic acid

[[4-[[2-(cyclohexylmethylamino)-1,3-benzoxazol-6-yl]oxy]pyridine-2-carbonyl]amino]carbamic acid (PubChem CID 141187566) has the molecular formula C21H23N5O5 and a molecular weight of 425.45 g/mol. Its IUPAC name is [[4-[[2-(cyclohexylmethylamino)-1,3-benzoxazol-6-yl]oxy]pyridine-2-carbonyl]amino]carbamic acid.

Molecular Properties

Compound Name[[4-[[2-(cyclohexylmethylamino)-1,3-benzoxazol-6-yl]oxy]pyridine-2-carbonyl]amino]carbamic acid
PubChem CID141187566
Molecular FormulaC21H23N5O5
Molecular Weight425.45 g/mol
Exact Mass425.17
IUPAC Name[[4-[[2-(cyclohexylmethylamino)-1,3-benzoxazol-6-yl]oxy]pyridine-2-carbonyl]amino]carbamic acid
SMILESO=C(O)NNC(=O)c1cc(Oc2ccc3nc(NCC4CCCCC4)oc3c2)ccn1
InChIInChI=1S/C21H23N5O5/c27-19(25-26-21(28)29)17-10-15(8-9-22-17)30-14-6-7-16-18(11-14)31-20(24-16)23-12-13-4-2-1-3-5-13/h6-11,13,26H,1-5,12H2,(H,23,24)(H,25,27)(H,28,29)
InChIKeyBLEZLGJNALRHQM-UHFFFAOYSA-N
XLogP3.92
TPSA138.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[4-[[2-(cyclohexylmethylamino)-1,3-benzoxazol-6-yl]oxy]pyridine-2-carbonyl]amino]carbamic acid?
The IUPAC name of [[4-[[2-(cyclohexylmethylamino)-1,3-benzoxazol-6-yl]oxy]pyridine-2-carbonyl]amino]carbamic acid (CID 141187566) is [[4-[[2-(cyclohexylmethylamino)-1,3-benzoxazol-6-yl]oxy]pyridine-2-carbonyl]amino]carbamic acid.
What is the SMILES notation for [[4-[[2-(cyclohexylmethylamino)-1,3-benzoxazol-6-yl]oxy]pyridine-2-carbonyl]amino]carbamic acid?
The canonical SMILES for [[4-[[2-(cyclohexylmethylamino)-1,3-benzoxazol-6-yl]oxy]pyridine-2-carbonyl]amino]carbamic acid is O=C(O)NNC(=O)c1cc(Oc2ccc3nc(NCC4CCCCC4)oc3c2)ccn1.
What is the InChIKey of [[4-[[2-(cyclohexylmethylamino)-1,3-benzoxazol-6-yl]oxy]pyridine-2-carbonyl]amino]carbamic acid?
The InChIKey is BLEZLGJNALRHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O5/c27-19(25-26-21(28)29)17-10-15(8-9-22-17)30-14-6-7-16-18(11-14)31-20(24-16)23-12-13-4-2-1-3-5-13/h6-11,13,26H,1-5,12H2,(H,23,24)(H,25,27)(H,28,29).
What are the key properties of [[4-[[2-(cyclohexylmethylamino)-1,3-benzoxazol-6-yl]oxy]pyridine-2-carbonyl]amino]carbamic acid?
[[4-[[2-(cyclohexylmethylamino)-1,3-benzoxazol-6-yl]oxy]pyridine-2-carbonyl]amino]carbamic acid has a molecular weight of 425.45 g/mol, XLogP of 3.92, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[[2-(cyclohexylmethylamino)-1,3-benzoxazol-6-yl]oxy]pyridine-2-carbonyl]amino]carbamic acid is sourced from PubChem (CID 141187566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).