N-[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide

C20H18N4O3S — CID 170458750

IUPACN-[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
SMILESN#Cc1ccc(OC2CCC(NC(=O)c3ccc4[nH]c(=S)oc4c3)CC2)nc1
InChIInChI=1S/C20H18N4O3S/c21-10-12-1-8-18(22-11-12)26-15-5-3-14(4-6-15)23-19(25)13-2-7-16-17(9-13)27-20(28)24-16/h1-2,7-9,11,14-15H,3-6H2,(H,23,25)(H,24,28)
InChIKeyPLHFYXZASLYRJV-UHFFFAOYSA-N
MW394.46 g/mol
LogP3.88
Rot. Bonds4

About N-[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide

N-[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide (PubChem CID 170458750) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is N-[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound NameN-[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
PubChem CID170458750
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC NameN-[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
SMILESN#Cc1ccc(OC2CCC(NC(=O)c3ccc4[nH]c(=S)oc4c3)CC2)nc1
InChIInChI=1S/C20H18N4O3S/c21-10-12-1-8-18(22-11-12)26-15-5-3-14(4-6-15)23-19(25)13-2-7-16-17(9-13)27-20(28)24-16/h1-2,7-9,11,14-15H,3-6H2,(H,23,25)(H,24,28)
InChIKeyPLHFYXZASLYRJV-UHFFFAOYSA-N
XLogP3.88
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide with MolForge

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Related Compounds

N-[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]acetamide
CID 71063607
[4-[[3,5-bis[(5-cyano-2-pyridinyl)oxy]benzoyl]amino]cyclohexyl]carbamic acid
CID 141280425
N-[(1R,2R)-2-methoxycyclopentyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 99622571
N-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 99629701
3-[[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122008614
cyclopropylmethyl 2-[(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]acetate
CID 99564751
N-(2-methyl-5,6,7,8-tetrahydroquinazolin-5-yl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 75375699
3-[(5-cyano-2-pyridinyl)oxy]-N-cyclohexylazetidine-1-carboxamide
CID 122248876
N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 99833542
methyl (2S)-2-cyclopropyl-2-[(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]propanoate
CID 96568977
N-[4-(3-cyanopyrazin-2-yl)oxycyclohexyl]-4-fluorobenzamide
CID 91626145
N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 95933296

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
The IUPAC name of N-[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide (CID 170458750) is N-[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for N-[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for N-[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide is N#Cc1ccc(OC2CCC(NC(=O)c3ccc4[nH]c(=S)oc4c3)CC2)nc1.
What is the InChIKey of N-[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
The InChIKey is PLHFYXZASLYRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S/c21-10-12-1-8-18(22-11-12)26-15-5-3-14(4-6-15)23-19(25)13-2-7-16-17(9-13)27-20(28)24-16/h1-2,7-9,11,14-15H,3-6H2,(H,23,25)(H,24,28).
What are the key properties of N-[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
N-[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide has a molecular weight of 394.46 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 170458750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).