N-(1,3-benzodioxol-5-yl)-5-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide

C26H28N4O4S — CID 50816432

IUPACN-(1,3-benzodioxol-5-yl)-5-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)N2CCC(c3nnc(C(=O)Nc4ccc5c(c4)OCO5)s3)CC2)cc1
InChIInChI=1S/C26H28N4O4S/c1-26(2,3)18-6-4-17(5-7-18)25(32)30-12-10-16(11-13-30)23-28-29-24(35-23)22(31)27-19-8-9-20-21(14-19)34-15-33-20/h4-9,14,16H,10-13,15H2,1-3H3,(H,27,31)
InChIKeyCJMSBWSCOOMOJY-UHFFFAOYSA-N
MW492.60 g/mol
LogP4.84
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-5-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide

N-(1,3-benzodioxol-5-yl)-5-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 50816432) has the molecular formula C26H28N4O4S and a molecular weight of 492.60 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-5-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID50816432
Molecular FormulaC26H28N4O4S
Molecular Weight492.60 g/mol
Exact Mass492.18
IUPAC NameN-(1,3-benzodioxol-5-yl)-5-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)N2CCC(c3nnc(C(=O)Nc4ccc5c(c4)OCO5)s3)CC2)cc1
InChIInChI=1S/C26H28N4O4S/c1-26(2,3)18-6-4-17(5-7-18)25(32)30-12-10-16(11-13-30)23-28-29-24(35-23)22(31)27-19-8-9-20-21(14-19)34-15-33-20/h4-9,14,16H,10-13,15H2,1-3H3,(H,27,31)
InChIKeyCJMSBWSCOOMOJY-UHFFFAOYSA-N
XLogP4.84
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-yl)-5-[1-(4-ethoxybenzoyl)piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50816286
N-(1,3-benzodioxol-5-yl)-5-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50818842
N-(1,3-benzodioxol-5-yl)-5-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50818913
N-(1,3-benzodioxol-5-yl)-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94089191
N-(1,3-benzodioxol-5-yl)-5-[4-(dimethylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 46330704
N-(1,3-benzodioxol-5-yl)-5-[1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53006707
5-[1-(4-fluorobenzoyl)piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50816334
N-(1,3-benzodioxol-5-yl)-5-[(2R)-1-(2-ethylbutanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070467
N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-[(3,4-dimethylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070942
N-(1,3-benzodioxol-5-yl)-5-[1-(furan-2-carbonyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072316
N-(1,3-benzodioxol-5-yl)-5-[1-(3-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50816639
N-(1,3-benzodioxol-5-yl)-5-[(2R)-1-[(4-fluorophenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070959

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide (CID 50816432) is N-(1,3-benzodioxol-5-yl)-5-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-5-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide is CC(C)(C)c1ccc(C(=O)N2CCC(c3nnc(C(=O)Nc4ccc5c(c4)OCO5)s3)CC2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-5-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is CJMSBWSCOOMOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4S/c1-26(2,3)18-6-4-17(5-7-18)25(32)30-12-10-16(11-13-30)23-28-29-24(35-23)22(31)27-19-8-9-20-21(14-19)34-15-33-20/h4-9,14,16H,10-13,15H2,1-3H3,(H,27,31).
What are the key properties of N-(1,3-benzodioxol-5-yl)-5-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide?
N-(1,3-benzodioxol-5-yl)-5-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 492.60 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-5-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 50816432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).