N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-6-methyl-2-[1-[2-(3-nitrophenyl)acetyl]piperidin-4-yl]pyridine-3-carboxamide

C26H30N6O4S — CID 3861406

IUPACN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-6-methyl-2-[1-[2-(3-nitrophenyl)acetyl]piperidin-4-yl]pyridine-3-carboxamide
SMILESCc1ccc(C(=O)Nc2nnc(C(C)(C)C)s2)c(C2CCN(C(=O)Cc3cccc([N+](=O)[O-])c3)CC2)n1
InChIInChI=1S/C26H30N6O4S/c1-16-8-9-20(23(34)28-25-30-29-24(37-25)26(2,3)4)22(27-16)18-10-12-31(13-11-18)21(33)15-17-6-5-7-19(14-17)32(35)36/h5-9,14,18H,10-13,15H2,1-4H3,(H,28,30,34)
InChIKeyMTTGXYLVBMJZGA-UHFFFAOYSA-N
MW522.63 g/mol
LogP4.65
Rot. Bonds6

About N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-6-methyl-2-[1-[2-(3-nitrophenyl)acetyl]piperidin-4-yl]pyridine-3-carboxamide

N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-6-methyl-2-[1-[2-(3-nitrophenyl)acetyl]piperidin-4-yl]pyridine-3-carboxamide (PubChem CID 3861406) has the molecular formula C26H30N6O4S and a molecular weight of 522.63 g/mol. Its IUPAC name is N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-6-methyl-2-[1-[2-(3-nitrophenyl)acetyl]piperidin-4-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-6-methyl-2-[1-[2-(3-nitrophenyl)acetyl]piperidin-4-yl]pyridine-3-carboxamide
PubChem CID3861406
Molecular FormulaC26H30N6O4S
Molecular Weight522.63 g/mol
Exact Mass522.20
IUPAC NameN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-6-methyl-2-[1-[2-(3-nitrophenyl)acetyl]piperidin-4-yl]pyridine-3-carboxamide
SMILESCc1ccc(C(=O)Nc2nnc(C(C)(C)C)s2)c(C2CCN(C(=O)Cc3cccc([N+](=O)[O-])c3)CC2)n1
InChIInChI=1S/C26H30N6O4S/c1-16-8-9-20(23(34)28-25-30-29-24(37-25)26(2,3)4)22(27-16)18-10-12-31(13-11-18)21(33)15-17-6-5-7-19(14-17)32(35)36/h5-9,14,18H,10-13,15H2,1-4H3,(H,28,30,34)
InChIKeyMTTGXYLVBMJZGA-UHFFFAOYSA-N
XLogP4.65
TPSA131.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.63
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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)-6-methyl-2-[1-[2-(3-nitrophenyl)acetyl]piperidin-4-yl]pyridine-3-carboxamide?
The IUPAC name of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-6-methyl-2-[1-[2-(3-nitrophenyl)acetyl]piperidin-4-yl]pyridine-3-carboxamide (CID 3861406) is N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-6-methyl-2-[1-[2-(3-nitrophenyl)acetyl]piperidin-4-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-6-methyl-2-[1-[2-(3-nitrophenyl)acetyl]piperidin-4-yl]pyridine-3-carboxamide?
The canonical SMILES for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-6-methyl-2-[1-[2-(3-nitrophenyl)acetyl]piperidin-4-yl]pyridine-3-carboxamide is Cc1ccc(C(=O)Nc2nnc(C(C)(C)C)s2)c(C2CCN(C(=O)Cc3cccc([N+](=O)[O-])c3)CC2)n1.
What is the InChIKey of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-6-methyl-2-[1-[2-(3-nitrophenyl)acetyl]piperidin-4-yl]pyridine-3-carboxamide?
The InChIKey is MTTGXYLVBMJZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O4S/c1-16-8-9-20(23(34)28-25-30-29-24(37-25)26(2,3)4)22(27-16)18-10-12-31(13-11-18)21(33)15-17-6-5-7-19(14-17)32(35)36/h5-9,14,18H,10-13,15H2,1-4H3,(H,28,30,34).
What are the key properties of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-6-methyl-2-[1-[2-(3-nitrophenyl)acetyl]piperidin-4-yl]pyridine-3-carboxamide?
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-6-methyl-2-[1-[2-(3-nitrophenyl)acetyl]piperidin-4-yl]pyridine-3-carboxamide has a molecular weight of 522.63 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-6-methyl-2-[1-[2-(3-nitrophenyl)acetyl]piperidin-4-yl]pyridine-3-carboxamide is sourced from PubChem (CID 3861406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).