2-[1-(1-adamantylcarbamoyl)piperidin-4-yl]-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-6-methylpyridine-3-carboxamide

C29H40N6O2S — CID 3355267

IUPAC2-[1-(1-adamantylcarbamoyl)piperidin-4-yl]-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-6-methylpyridine-3-carboxamide
SMILESCc1ccc(C(=O)Nc2nnc(C(C)(C)C)s2)c(C2CCN(C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)n1
InChIInChI=1S/C29H40N6O2S/c1-17-5-6-22(24(36)31-26-34-33-25(38-26)28(2,3)4)23(30-17)21-7-9-35(10-8-21)27(37)32-29-14-18-11-19(15-29)13-20(12-18)16-29/h5-6,18-21H,7-16H2,1-4H3,(H,32,37)(H,31,34,36)
InChIKeyZJHLGPLHWJXDLD-UHFFFAOYSA-N
MW536.75 g/mol
LogP5.65
Rot. Bonds4

About 2-[1-(1-adamantylcarbamoyl)piperidin-4-yl]-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-6-methylpyridine-3-carboxamide

2-[1-(1-adamantylcarbamoyl)piperidin-4-yl]-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-6-methylpyridine-3-carboxamide (PubChem CID 3355267) has the molecular formula C29H40N6O2S and a molecular weight of 536.75 g/mol. Its IUPAC name is 2-[1-(1-adamantylcarbamoyl)piperidin-4-yl]-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-[1-(1-adamantylcarbamoyl)piperidin-4-yl]-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-6-methylpyridine-3-carboxamide
PubChem CID3355267
Molecular FormulaC29H40N6O2S
Molecular Weight536.75 g/mol
Exact Mass536.29
IUPAC Name2-[1-(1-adamantylcarbamoyl)piperidin-4-yl]-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-6-methylpyridine-3-carboxamide
SMILESCc1ccc(C(=O)Nc2nnc(C(C)(C)C)s2)c(C2CCN(C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)n1
InChIInChI=1S/C29H40N6O2S/c1-17-5-6-22(24(36)31-26-34-33-25(38-26)28(2,3)4)23(30-17)21-7-9-35(10-8-21)27(37)32-29-14-18-11-19(15-29)13-20(12-18)16-29/h5-6,18-21H,7-16H2,1-4H3,(H,32,37)(H,31,34,36)
InChIKeyZJHLGPLHWJXDLD-UHFFFAOYSA-N
XLogP5.65
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.75
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-adamantylcarbamoyl)piperidin-4-yl]-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-6-methylpyridine-3-carboxamide?
The IUPAC name of 2-[1-(1-adamantylcarbamoyl)piperidin-4-yl]-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-6-methylpyridine-3-carboxamide (CID 3355267) is 2-[1-(1-adamantylcarbamoyl)piperidin-4-yl]-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-6-methylpyridine-3-carboxamide.
What is the SMILES notation for 2-[1-(1-adamantylcarbamoyl)piperidin-4-yl]-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-6-methylpyridine-3-carboxamide?
The canonical SMILES for 2-[1-(1-adamantylcarbamoyl)piperidin-4-yl]-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-6-methylpyridine-3-carboxamide is Cc1ccc(C(=O)Nc2nnc(C(C)(C)C)s2)c(C2CCN(C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)n1.
What is the InChIKey of 2-[1-(1-adamantylcarbamoyl)piperidin-4-yl]-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-6-methylpyridine-3-carboxamide?
The InChIKey is ZJHLGPLHWJXDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N6O2S/c1-17-5-6-22(24(36)31-26-34-33-25(38-26)28(2,3)4)23(30-17)21-7-9-35(10-8-21)27(37)32-29-14-18-11-19(15-29)13-20(12-18)16-29/h5-6,18-21H,7-16H2,1-4H3,(H,32,37)(H,31,34,36).
What are the key properties of 2-[1-(1-adamantylcarbamoyl)piperidin-4-yl]-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-6-methylpyridine-3-carboxamide?
2-[1-(1-adamantylcarbamoyl)piperidin-4-yl]-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-6-methylpyridine-3-carboxamide has a molecular weight of 536.75 g/mol, XLogP of 5.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-adamantylcarbamoyl)piperidin-4-yl]-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 3355267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).