N-[(1S,3R)-5-hydroxy-2-adamantyl]-6-(4-methylpiperazin-1-yl)-2-propylsulfanylpyridine-3-carboxamide

C24H36N4O2S — CID 70678490

IUPACN-[(1S,3R)-5-hydroxy-2-adamantyl]-6-(4-methylpiperazin-1-yl)-2-propylsulfanylpyridine-3-carboxamide
SMILESCCCSc1nc(N2CCN(C)CC2)ccc1C(=O)NC1[C@@H]2CC3C[C@H]1CC(O)(C3)C2
InChIInChI=1S/C24H36N4O2S/c1-3-10-31-23-19(4-5-20(25-23)28-8-6-27(2)7-9-28)22(29)26-21-17-11-16-12-18(21)15-24(30,13-16)14-17/h4-5,16-18,21,30H,3,6-15H2,1-2H3,(H,26,29)/t16?,17-,18+,21?,24?
InChIKeyHCCPSOBZLRHGQN-RWPHOMLFSA-N
MW444.65 g/mol
LogP3.00
Rot. Bonds6

About N-[(1S,3R)-5-hydroxy-2-adamantyl]-6-(4-methylpiperazin-1-yl)-2-propylsulfanylpyridine-3-carboxamide

N-[(1S,3R)-5-hydroxy-2-adamantyl]-6-(4-methylpiperazin-1-yl)-2-propylsulfanylpyridine-3-carboxamide (PubChem CID 70678490) has the molecular formula C24H36N4O2S and a molecular weight of 444.65 g/mol. Its IUPAC name is N-[(1S,3R)-5-hydroxy-2-adamantyl]-6-(4-methylpiperazin-1-yl)-2-propylsulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,3R)-5-hydroxy-2-adamantyl]-6-(4-methylpiperazin-1-yl)-2-propylsulfanylpyridine-3-carboxamide
PubChem CID70678490
Molecular FormulaC24H36N4O2S
Molecular Weight444.65 g/mol
Exact Mass444.26
IUPAC NameN-[(1S,3R)-5-hydroxy-2-adamantyl]-6-(4-methylpiperazin-1-yl)-2-propylsulfanylpyridine-3-carboxamide
SMILESCCCSc1nc(N2CCN(C)CC2)ccc1C(=O)NC1[C@@H]2CC3C[C@H]1CC(O)(C3)C2
InChIInChI=1S/C24H36N4O2S/c1-3-10-31-23-19(4-5-20(25-23)28-8-6-27(2)7-9-28)22(29)26-21-17-11-16-12-18(21)15-24(30,13-16)14-17/h4-5,16-18,21,30H,3,6-15H2,1-2H3,(H,26,29)/t16?,17-,18+,21?,24?
InChIKeyHCCPSOBZLRHGQN-RWPHOMLFSA-N
XLogP3.00
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.65
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-5-hydroxy-2-adamantyl]-6-(4-methylpiperazin-1-yl)-2-propylsulfanylpyridine-3-carboxamide?
The IUPAC name of N-[(1S,3R)-5-hydroxy-2-adamantyl]-6-(4-methylpiperazin-1-yl)-2-propylsulfanylpyridine-3-carboxamide (CID 70678490) is N-[(1S,3R)-5-hydroxy-2-adamantyl]-6-(4-methylpiperazin-1-yl)-2-propylsulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-[(1S,3R)-5-hydroxy-2-adamantyl]-6-(4-methylpiperazin-1-yl)-2-propylsulfanylpyridine-3-carboxamide?
The canonical SMILES for N-[(1S,3R)-5-hydroxy-2-adamantyl]-6-(4-methylpiperazin-1-yl)-2-propylsulfanylpyridine-3-carboxamide is CCCSc1nc(N2CCN(C)CC2)ccc1C(=O)NC1[C@@H]2CC3C[C@H]1CC(O)(C3)C2.
What is the InChIKey of N-[(1S,3R)-5-hydroxy-2-adamantyl]-6-(4-methylpiperazin-1-yl)-2-propylsulfanylpyridine-3-carboxamide?
The InChIKey is HCCPSOBZLRHGQN-RWPHOMLFSA-N. The full InChI is InChI=1S/C24H36N4O2S/c1-3-10-31-23-19(4-5-20(25-23)28-8-6-27(2)7-9-28)22(29)26-21-17-11-16-12-18(21)15-24(30,13-16)14-17/h4-5,16-18,21,30H,3,6-15H2,1-2H3,(H,26,29)/t16?,17-,18+,21?,24?.
What are the key properties of N-[(1S,3R)-5-hydroxy-2-adamantyl]-6-(4-methylpiperazin-1-yl)-2-propylsulfanylpyridine-3-carboxamide?
N-[(1S,3R)-5-hydroxy-2-adamantyl]-6-(4-methylpiperazin-1-yl)-2-propylsulfanylpyridine-3-carboxamide has a molecular weight of 444.65 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-5-hydroxy-2-adamantyl]-6-(4-methylpiperazin-1-yl)-2-propylsulfanylpyridine-3-carboxamide is sourced from PubChem (CID 70678490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).