N-[5-[4-(hydroxymethyl)cyclohexyl]oxy-1,3,4-thiadiazol-2-yl]-4-(5-methoxy-2-methyl-4-pyridinyl)-6-methylpyridine-3-carboxamide

C23H27N5O4S — CID 166163481

IUPACN-[5-[4-(hydroxymethyl)cyclohexyl]oxy-1,3,4-thiadiazol-2-yl]-4-(5-methoxy-2-methyl-4-pyridinyl)-6-methylpyridine-3-carboxamide
SMILESCOc1cnc(C)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OC2CCC(CO)CC2)s1
InChIInChI=1S/C23H27N5O4S/c1-13-8-17(18-9-14(2)25-11-20(18)31-3)19(10-24-13)21(30)26-22-27-28-23(33-22)32-16-6-4-15(12-29)5-7-16/h8-11,15-16,29H,4-7,12H2,1-3H3,(H,26,27,30)
InChIKeyMYODHOGOFYVRNA-UHFFFAOYSA-N
MW469.57 g/mol
LogP3.80
Rot. Bonds7

About N-[5-[4-(hydroxymethyl)cyclohexyl]oxy-1,3,4-thiadiazol-2-yl]-4-(5-methoxy-2-methyl-4-pyridinyl)-6-methylpyridine-3-carboxamide

N-[5-[4-(hydroxymethyl)cyclohexyl]oxy-1,3,4-thiadiazol-2-yl]-4-(5-methoxy-2-methyl-4-pyridinyl)-6-methylpyridine-3-carboxamide (PubChem CID 166163481) has the molecular formula C23H27N5O4S and a molecular weight of 469.57 g/mol. Its IUPAC name is N-[5-[4-(hydroxymethyl)cyclohexyl]oxy-1,3,4-thiadiazol-2-yl]-4-(5-methoxy-2-methyl-4-pyridinyl)-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[4-(hydroxymethyl)cyclohexyl]oxy-1,3,4-thiadiazol-2-yl]-4-(5-methoxy-2-methyl-4-pyridinyl)-6-methylpyridine-3-carboxamide
PubChem CID166163481
Molecular FormulaC23H27N5O4S
Molecular Weight469.57 g/mol
Exact Mass469.18
IUPAC NameN-[5-[4-(hydroxymethyl)cyclohexyl]oxy-1,3,4-thiadiazol-2-yl]-4-(5-methoxy-2-methyl-4-pyridinyl)-6-methylpyridine-3-carboxamide
SMILESCOc1cnc(C)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OC2CCC(CO)CC2)s1
InChIInChI=1S/C23H27N5O4S/c1-13-8-17(18-9-14(2)25-11-20(18)31-3)19(10-24-13)21(30)26-22-27-28-23(33-22)32-16-6-4-15(12-29)5-7-16/h8-11,15-16,29H,4-7,12H2,1-3H3,(H,26,27,30)
InChIKeyMYODHOGOFYVRNA-UHFFFAOYSA-N
XLogP3.80
TPSA119.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(hydroxymethyl)cyclohexyl]oxy-1,3,4-thiadiazol-2-yl]-4-(5-methoxy-2-methyl-4-pyridinyl)-6-methylpyridine-3-carboxamide?
The IUPAC name of N-[5-[4-(hydroxymethyl)cyclohexyl]oxy-1,3,4-thiadiazol-2-yl]-4-(5-methoxy-2-methyl-4-pyridinyl)-6-methylpyridine-3-carboxamide (CID 166163481) is N-[5-[4-(hydroxymethyl)cyclohexyl]oxy-1,3,4-thiadiazol-2-yl]-4-(5-methoxy-2-methyl-4-pyridinyl)-6-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[5-[4-(hydroxymethyl)cyclohexyl]oxy-1,3,4-thiadiazol-2-yl]-4-(5-methoxy-2-methyl-4-pyridinyl)-6-methylpyridine-3-carboxamide?
The canonical SMILES for N-[5-[4-(hydroxymethyl)cyclohexyl]oxy-1,3,4-thiadiazol-2-yl]-4-(5-methoxy-2-methyl-4-pyridinyl)-6-methylpyridine-3-carboxamide is COc1cnc(C)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OC2CCC(CO)CC2)s1.
What is the InChIKey of N-[5-[4-(hydroxymethyl)cyclohexyl]oxy-1,3,4-thiadiazol-2-yl]-4-(5-methoxy-2-methyl-4-pyridinyl)-6-methylpyridine-3-carboxamide?
The InChIKey is MYODHOGOFYVRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4S/c1-13-8-17(18-9-14(2)25-11-20(18)31-3)19(10-24-13)21(30)26-22-27-28-23(33-22)32-16-6-4-15(12-29)5-7-16/h8-11,15-16,29H,4-7,12H2,1-3H3,(H,26,27,30).
What are the key properties of N-[5-[4-(hydroxymethyl)cyclohexyl]oxy-1,3,4-thiadiazol-2-yl]-4-(5-methoxy-2-methyl-4-pyridinyl)-6-methylpyridine-3-carboxamide?
N-[5-[4-(hydroxymethyl)cyclohexyl]oxy-1,3,4-thiadiazol-2-yl]-4-(5-methoxy-2-methyl-4-pyridinyl)-6-methylpyridine-3-carboxamide has a molecular weight of 469.57 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(hydroxymethyl)cyclohexyl]oxy-1,3,4-thiadiazol-2-yl]-4-(5-methoxy-2-methyl-4-pyridinyl)-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 166163481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).