N-[5-[tert-butyl(dimethyl)silyl]oxy-2-[4-(hydroxymethyl)cyclohexyl]-1,3-benzoxazol-6-yl]-6-methylpyridine-2-carboxamide

C27H37N3O4Si — CID 174117972

IUPACN-[5-[tert-butyl(dimethyl)silyl]oxy-2-[4-(hydroxymethyl)cyclohexyl]-1,3-benzoxazol-6-yl]-6-methylpyridine-2-carboxamide
SMILESCc1cccc(C(=O)Nc2cc3oc(C4CCC(CO)CC4)nc3cc2O[Si](C)(C)C(C)(C)C)n1
InChIInChI=1S/C27H37N3O4Si/c1-17-8-7-9-20(28-17)25(32)29-22-14-23-21(15-24(22)34-35(5,6)27(2,3)4)30-26(33-23)19-12-10-18(16-31)11-13-19/h7-9,14-15,18-19,31H,10-13,16H2,1-6H3,(H,29,32)
InChIKeyYDYXIWKZNAKKBR-UHFFFAOYSA-N
MW495.70 g/mol
LogP6.43
Rot. Bonds6

About N-[5-[tert-butyl(dimethyl)silyl]oxy-2-[4-(hydroxymethyl)cyclohexyl]-1,3-benzoxazol-6-yl]-6-methylpyridine-2-carboxamide

N-[5-[tert-butyl(dimethyl)silyl]oxy-2-[4-(hydroxymethyl)cyclohexyl]-1,3-benzoxazol-6-yl]-6-methylpyridine-2-carboxamide (PubChem CID 174117972) has the molecular formula C27H37N3O4Si and a molecular weight of 495.70 g/mol. Its IUPAC name is N-[5-[tert-butyl(dimethyl)silyl]oxy-2-[4-(hydroxymethyl)cyclohexyl]-1,3-benzoxazol-6-yl]-6-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[5-[tert-butyl(dimethyl)silyl]oxy-2-[4-(hydroxymethyl)cyclohexyl]-1,3-benzoxazol-6-yl]-6-methylpyridine-2-carboxamide
PubChem CID174117972
Molecular FormulaC27H37N3O4Si
Molecular Weight495.70 g/mol
Exact Mass495.26
IUPAC NameN-[5-[tert-butyl(dimethyl)silyl]oxy-2-[4-(hydroxymethyl)cyclohexyl]-1,3-benzoxazol-6-yl]-6-methylpyridine-2-carboxamide
SMILESCc1cccc(C(=O)Nc2cc3oc(C4CCC(CO)CC4)nc3cc2O[Si](C)(C)C(C)(C)C)n1
InChIInChI=1S/C27H37N3O4Si/c1-17-8-7-9-20(28-17)25(32)29-22-14-23-21(15-24(22)34-35(5,6)27(2,3)4)30-26(33-23)19-12-10-18(16-31)11-13-19/h7-9,14-15,18-19,31H,10-13,16H2,1-6H3,(H,29,32)
InChIKeyYDYXIWKZNAKKBR-UHFFFAOYSA-N
XLogP6.43
TPSA97.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.70
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[tert-butyl(dimethyl)silyl]oxy-2-[4-(hydroxymethyl)cyclohexyl]-1,3-benzoxazol-6-yl]-6-methylpyridine-2-carboxamide?
The IUPAC name of N-[5-[tert-butyl(dimethyl)silyl]oxy-2-[4-(hydroxymethyl)cyclohexyl]-1,3-benzoxazol-6-yl]-6-methylpyridine-2-carboxamide (CID 174117972) is N-[5-[tert-butyl(dimethyl)silyl]oxy-2-[4-(hydroxymethyl)cyclohexyl]-1,3-benzoxazol-6-yl]-6-methylpyridine-2-carboxamide.
What is the SMILES notation for N-[5-[tert-butyl(dimethyl)silyl]oxy-2-[4-(hydroxymethyl)cyclohexyl]-1,3-benzoxazol-6-yl]-6-methylpyridine-2-carboxamide?
The canonical SMILES for N-[5-[tert-butyl(dimethyl)silyl]oxy-2-[4-(hydroxymethyl)cyclohexyl]-1,3-benzoxazol-6-yl]-6-methylpyridine-2-carboxamide is Cc1cccc(C(=O)Nc2cc3oc(C4CCC(CO)CC4)nc3cc2O[Si](C)(C)C(C)(C)C)n1.
What is the InChIKey of N-[5-[tert-butyl(dimethyl)silyl]oxy-2-[4-(hydroxymethyl)cyclohexyl]-1,3-benzoxazol-6-yl]-6-methylpyridine-2-carboxamide?
The InChIKey is YDYXIWKZNAKKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O4Si/c1-17-8-7-9-20(28-17)25(32)29-22-14-23-21(15-24(22)34-35(5,6)27(2,3)4)30-26(33-23)19-12-10-18(16-31)11-13-19/h7-9,14-15,18-19,31H,10-13,16H2,1-6H3,(H,29,32).
What are the key properties of N-[5-[tert-butyl(dimethyl)silyl]oxy-2-[4-(hydroxymethyl)cyclohexyl]-1,3-benzoxazol-6-yl]-6-methylpyridine-2-carboxamide?
N-[5-[tert-butyl(dimethyl)silyl]oxy-2-[4-(hydroxymethyl)cyclohexyl]-1,3-benzoxazol-6-yl]-6-methylpyridine-2-carboxamide has a molecular weight of 495.70 g/mol, XLogP of 6.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[tert-butyl(dimethyl)silyl]oxy-2-[4-(hydroxymethyl)cyclohexyl]-1,3-benzoxazol-6-yl]-6-methylpyridine-2-carboxamide is sourced from PubChem (CID 174117972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).