2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(1-cyanocyclohexyl)-N-methylacetamide

C22H27ClN4O2 — CID 55837595

IUPAC2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(1-cyanocyclohexyl)-N-methylacetamide
SMILESCN(C(=O)CN1CCC(c2nc3cc(Cl)ccc3o2)CC1)C1(C#N)CCCCC1
InChIInChI=1S/C22H27ClN4O2/c1-26(22(15-24)9-3-2-4-10-22)20(28)14-27-11-7-16(8-12-27)21-25-18-13-17(23)5-6-19(18)29-21/h5-6,13,16H,2-4,7-12,14H2,1H3
InChIKeyODKQVVJZBFTLJF-UHFFFAOYSA-N
MW414.94 g/mol
LogP4.35
Rot. Bonds4

About 2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(1-cyanocyclohexyl)-N-methylacetamide

2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(1-cyanocyclohexyl)-N-methylacetamide (PubChem CID 55837595) has the molecular formula C22H27ClN4O2 and a molecular weight of 414.94 g/mol. Its IUPAC name is 2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(1-cyanocyclohexyl)-N-methylacetamide.

Molecular Properties

Compound Name2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(1-cyanocyclohexyl)-N-methylacetamide
PubChem CID55837595
Molecular FormulaC22H27ClN4O2
Molecular Weight414.94 g/mol
Exact Mass414.18
IUPAC Name2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(1-cyanocyclohexyl)-N-methylacetamide
SMILESCN(C(=O)CN1CCC(c2nc3cc(Cl)ccc3o2)CC1)C1(C#N)CCCCC1
InChIInChI=1S/C22H27ClN4O2/c1-26(22(15-24)9-3-2-4-10-22)20(28)14-27-11-7-16(8-12-27)21-25-18-13-17(23)5-6-19(18)29-21/h5-6,13,16H,2-4,7-12,14H2,1H3
InChIKeyODKQVVJZBFTLJF-UHFFFAOYSA-N
XLogP4.35
TPSA73.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.94
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(1-cyanocyclohexyl)-N-methylacetamide?
The IUPAC name of 2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(1-cyanocyclohexyl)-N-methylacetamide (CID 55837595) is 2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(1-cyanocyclohexyl)-N-methylacetamide.
What is the SMILES notation for 2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(1-cyanocyclohexyl)-N-methylacetamide?
The canonical SMILES for 2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(1-cyanocyclohexyl)-N-methylacetamide is CN(C(=O)CN1CCC(c2nc3cc(Cl)ccc3o2)CC1)C1(C#N)CCCCC1.
What is the InChIKey of 2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(1-cyanocyclohexyl)-N-methylacetamide?
The InChIKey is ODKQVVJZBFTLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O2/c1-26(22(15-24)9-3-2-4-10-22)20(28)14-27-11-7-16(8-12-27)21-25-18-13-17(23)5-6-19(18)29-21/h5-6,13,16H,2-4,7-12,14H2,1H3.
What are the key properties of 2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(1-cyanocyclohexyl)-N-methylacetamide?
2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(1-cyanocyclohexyl)-N-methylacetamide has a molecular weight of 414.94 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(1-cyanocyclohexyl)-N-methylacetamide is sourced from PubChem (CID 55837595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).