1-(4-tert-butylbenzoyl)-N-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)piperidine-3-carboxamide

C23H27N3O6S2 — CID 4993404

IUPAC1-(4-tert-butylbenzoyl)-N-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)piperidine-3-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)N2CCCC(C(=O)NN3S(=O)(=O)c4ccccc4S3(=O)=O)C2)cc1
InChIInChI=1S/C23H27N3O6S2/c1-23(2,3)18-12-10-16(11-13-18)22(28)25-14-6-7-17(15-25)21(27)24-26-33(29,30)19-8-4-5-9-20(19)34(26,31)32/h4-5,8-13,17H,6-7,14-15H2,1-3H3,(H,24,27)
InChIKeyXIFJOFAKQCUWGJ-UHFFFAOYSA-N
MW505.62 g/mol
LogP2.26
Rot. Bonds3

About 1-(4-tert-butylbenzoyl)-N-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)piperidine-3-carboxamide

1-(4-tert-butylbenzoyl)-N-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)piperidine-3-carboxamide (PubChem CID 4993404) has the molecular formula C23H27N3O6S2 and a molecular weight of 505.62 g/mol. Its IUPAC name is 1-(4-tert-butylbenzoyl)-N-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-tert-butylbenzoyl)-N-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)piperidine-3-carboxamide
PubChem CID4993404
Molecular FormulaC23H27N3O6S2
Molecular Weight505.62 g/mol
Exact Mass505.13
IUPAC Name1-(4-tert-butylbenzoyl)-N-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)piperidine-3-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)N2CCCC(C(=O)NN3S(=O)(=O)c4ccccc4S3(=O)=O)C2)cc1
InChIInChI=1S/C23H27N3O6S2/c1-23(2,3)18-12-10-16(11-13-18)22(28)25-14-6-7-17(15-25)21(27)24-26-33(29,30)19-8-4-5-9-20(19)34(26,31)32/h4-5,8-13,17H,6-7,14-15H2,1-3H3,(H,24,27)
InChIKeyXIFJOFAKQCUWGJ-UHFFFAOYSA-N
XLogP2.26
TPSA120.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-benzoyl-N-(3-tert-butylphenyl)piperidine-3-carboxamide
CID 121381993
4-[(3S)-3-(methylcarbamoyl)piperidine-1-carbonyl]benzoic acid
CID 124674802
(4-tert-butylphenyl)-(3-chloropiperidin-1-yl)methanone
CID 63392824
ethyl 1-(4-tert-butylbenzoyl)piperidine-3-carboxylate
CID 3436669
1-benzoyl-N-(1-hydroxy-2-methylpropan-2-yl)piperidine-3-carboxamide
CID 110000883
(3-aminopiperidin-1-yl)-(4-tert-butylphenyl)methanone;hydrochloride
CID 75526663
1-[4-[(4-tert-butylphenyl)sulfonylamino]benzoyl]-N-prop-2-enylpiperidine-3-carboxamide
CID 50826798
1-(4-hydroxybenzoyl)-N-methylpiperidine-3-carboxamide
CID 103875344
(4-tert-butylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
CID 63393021
1-(4-fluorobenzoyl)-N-methylpiperidine-3-carboxamide
CID 47128312
(2S)-2-[(1-benzoylpiperidine-3-carbonyl)amino]propanoic acid
CID 119238223
1-(3,4-dihydroxybenzoyl)-N-methylpiperidine-3-carboxamide
CID 103956056

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylbenzoyl)-N-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)piperidine-3-carboxamide?
The IUPAC name of 1-(4-tert-butylbenzoyl)-N-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)piperidine-3-carboxamide (CID 4993404) is 1-(4-tert-butylbenzoyl)-N-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for 1-(4-tert-butylbenzoyl)-N-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)piperidine-3-carboxamide?
The canonical SMILES for 1-(4-tert-butylbenzoyl)-N-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)piperidine-3-carboxamide is CC(C)(C)c1ccc(C(=O)N2CCCC(C(=O)NN3S(=O)(=O)c4ccccc4S3(=O)=O)C2)cc1.
What is the InChIKey of 1-(4-tert-butylbenzoyl)-N-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)piperidine-3-carboxamide?
The InChIKey is XIFJOFAKQCUWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O6S2/c1-23(2,3)18-12-10-16(11-13-18)22(28)25-14-6-7-17(15-25)21(27)24-26-33(29,30)19-8-4-5-9-20(19)34(26,31)32/h4-5,8-13,17H,6-7,14-15H2,1-3H3,(H,24,27).
What are the key properties of 1-(4-tert-butylbenzoyl)-N-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)piperidine-3-carboxamide?
1-(4-tert-butylbenzoyl)-N-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)piperidine-3-carboxamide has a molecular weight of 505.62 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylbenzoyl)-N-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 4993404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).