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

C25H33N5O2S — CID 3750131

IUPACN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-6-methylpyridine-3-carboxamide
SMILESCc1ccc(C(=O)Nc2nnc(C(C)(C)C)s2)c(C2CCN(C(=O)C3CC=CCC3)CC2)n1
InChIInChI=1S/C25H33N5O2S/c1-16-10-11-19(21(31)27-24-29-28-23(33-24)25(2,3)4)20(26-16)17-12-14-30(15-13-17)22(32)18-8-6-5-7-9-18/h5-6,10-11,17-18H,7-9,12-15H2,1-4H3,(H,27,29,31)
InChIKeyOALWVBNCMKVGNH-UHFFFAOYSA-N
MW467.64 g/mol
LogP4.85
Rot. Bonds4

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

N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-6-methylpyridine-3-carboxamide (PubChem CID 3750131) has the molecular formula C25H33N5O2S and a molecular weight of 467.64 g/mol. Its IUPAC name is N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-6-methylpyridine-3-carboxamide
PubChem CID3750131
Molecular FormulaC25H33N5O2S
Molecular Weight467.64 g/mol
Exact Mass467.24
IUPAC NameN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-6-methylpyridine-3-carboxamide
SMILESCc1ccc(C(=O)Nc2nnc(C(C)(C)C)s2)c(C2CCN(C(=O)C3CC=CCC3)CC2)n1
InChIInChI=1S/C25H33N5O2S/c1-16-10-11-19(21(31)27-24-29-28-23(33-24)25(2,3)4)20(26-16)17-12-14-30(15-13-17)22(32)18-8-6-5-7-9-18/h5-6,10-11,17-18H,7-9,12-15H2,1-4H3,(H,27,29,31)
InChIKeyOALWVBNCMKVGNH-UHFFFAOYSA-N
XLogP4.85
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.64
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-6-methylpyridine-3-carboxamide?
The IUPAC name of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-6-methylpyridine-3-carboxamide (CID 3750131) is N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-6-methylpyridine-3-carboxamide.
What is the SMILES notation for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-6-methylpyridine-3-carboxamide?
The canonical SMILES for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-6-methylpyridine-3-carboxamide is Cc1ccc(C(=O)Nc2nnc(C(C)(C)C)s2)c(C2CCN(C(=O)C3CC=CCC3)CC2)n1.
What is the InChIKey of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-6-methylpyridine-3-carboxamide?
The InChIKey is OALWVBNCMKVGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O2S/c1-16-10-11-19(21(31)27-24-29-28-23(33-24)25(2,3)4)20(26-16)17-12-14-30(15-13-17)22(32)18-8-6-5-7-9-18/h5-6,10-11,17-18H,7-9,12-15H2,1-4H3,(H,27,29,31).
What are the key properties of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-6-methylpyridine-3-carboxamide?
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-6-methylpyridine-3-carboxamide has a molecular weight of 467.64 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 3750131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).