6-chloro-1-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzoxazol-6-yl]methyl]benzimidazole-5-carbonitrile

C22H20ClN5O2 — CID 89499018

IUPAC6-chloro-1-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzoxazol-6-yl]methyl]benzimidazole-5-carbonitrile
SMILESN#Cc1cc2ncn(Cc3ccc4nc(NC5CCCCC5O)oc4c3)c2cc1Cl
InChIInChI=1S/C22H20ClN5O2/c23-15-9-19-18(8-14(15)10-24)25-12-28(19)11-13-5-6-17-21(7-13)30-22(27-17)26-16-3-1-2-4-20(16)29/h5-9,12,16,20,29H,1-4,11H2,(H,26,27)
InChIKeyYTGOXKUWSHZWKC-UHFFFAOYSA-N
MW421.89 g/mol
LogP4.47
Rot. Bonds4

About 6-chloro-1-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzoxazol-6-yl]methyl]benzimidazole-5-carbonitrile

6-chloro-1-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzoxazol-6-yl]methyl]benzimidazole-5-carbonitrile (PubChem CID 89499018) has the molecular formula C22H20ClN5O2 and a molecular weight of 421.89 g/mol. Its IUPAC name is 6-chloro-1-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzoxazol-6-yl]methyl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name6-chloro-1-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzoxazol-6-yl]methyl]benzimidazole-5-carbonitrile
PubChem CID89499018
Molecular FormulaC22H20ClN5O2
Molecular Weight421.89 g/mol
Exact Mass421.13
IUPAC Name6-chloro-1-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzoxazol-6-yl]methyl]benzimidazole-5-carbonitrile
SMILESN#Cc1cc2ncn(Cc3ccc4nc(NC5CCCCC5O)oc4c3)c2cc1Cl
InChIInChI=1S/C22H20ClN5O2/c23-15-9-19-18(8-14(15)10-24)25-12-28(19)11-13-5-6-17-21(7-13)30-22(27-17)26-16-3-1-2-4-20(16)29/h5-9,12,16,20,29H,1-4,11H2,(H,26,27)
InChIKeyYTGOXKUWSHZWKC-UHFFFAOYSA-N
XLogP4.47
TPSA99.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzoxazol-6-yl]methyl]benzimidazole-5-carbonitrile?
The IUPAC name of 6-chloro-1-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzoxazol-6-yl]methyl]benzimidazole-5-carbonitrile (CID 89499018) is 6-chloro-1-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzoxazol-6-yl]methyl]benzimidazole-5-carbonitrile.
What is the SMILES notation for 6-chloro-1-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzoxazol-6-yl]methyl]benzimidazole-5-carbonitrile?
The canonical SMILES for 6-chloro-1-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzoxazol-6-yl]methyl]benzimidazole-5-carbonitrile is N#Cc1cc2ncn(Cc3ccc4nc(NC5CCCCC5O)oc4c3)c2cc1Cl.
What is the InChIKey of 6-chloro-1-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzoxazol-6-yl]methyl]benzimidazole-5-carbonitrile?
The InChIKey is YTGOXKUWSHZWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O2/c23-15-9-19-18(8-14(15)10-24)25-12-28(19)11-13-5-6-17-21(7-13)30-22(27-17)26-16-3-1-2-4-20(16)29/h5-9,12,16,20,29H,1-4,11H2,(H,26,27).
What are the key properties of 6-chloro-1-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzoxazol-6-yl]methyl]benzimidazole-5-carbonitrile?
6-chloro-1-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzoxazol-6-yl]methyl]benzimidazole-5-carbonitrile has a molecular weight of 421.89 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzoxazol-6-yl]methyl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 89499018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).