N-tert-butyl-4-[(3R)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide

C25H38N6O6S2 — CID 162365480

IUPACN-tert-butyl-4-[(3R)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide
SMILESCC(C)c1noc(N2CCN(C(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(S(=O)(=O)NC(C)(C)C)cc4)C3)CC2)n1
InChIInChI=1S/C25H38N6O6S2/c1-18(2)22-26-24(37-27-22)30-15-13-29(14-16-30)23(32)19-7-6-12-31(17-19)39(35,36)21-10-8-20(9-11-21)38(33,34)28-25(3,4)5/h8-11,18-19,28H,6-7,12-17H2,1-5H3/t19-/m1/s1
InChIKeyXEBZCPJDFGZYFG-LJQANCHMSA-N
MW582.75 g/mol
LogP2.02
Rot. Bonds7

About N-tert-butyl-4-[(3R)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide

N-tert-butyl-4-[(3R)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide (PubChem CID 162365480) has the molecular formula C25H38N6O6S2 and a molecular weight of 582.75 g/mol. Its IUPAC name is N-tert-butyl-4-[(3R)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-4-[(3R)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide
PubChem CID162365480
Molecular FormulaC25H38N6O6S2
Molecular Weight582.75 g/mol
Exact Mass582.23
IUPAC NameN-tert-butyl-4-[(3R)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide
SMILESCC(C)c1noc(N2CCN(C(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(S(=O)(=O)NC(C)(C)C)cc4)C3)CC2)n1
InChIInChI=1S/C25H38N6O6S2/c1-18(2)22-26-24(37-27-22)30-15-13-29(14-16-30)23(32)19-7-6-12-31(17-19)39(35,36)21-10-8-20(9-11-21)38(33,34)28-25(3,4)5/h8-11,18-19,28H,6-7,12-17H2,1-5H3/t19-/m1/s1
InChIKeyXEBZCPJDFGZYFG-LJQANCHMSA-N
XLogP2.02
TPSA146.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.75
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-tert-butyl-4-[(3R)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide with MolForge

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Related Compounds

N-ethyl-4-[(3R)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide
CID 162365327
N,N-diethyl-4-[3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide
CID 168832161
[4-(4-methoxyphenyl)piperazin-1-yl]-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone
CID 41302540
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 46528740
[1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]-morpholin-4-ylmethanone
CID 51322299
morpholin-4-yl-[1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidin-3-yl]methanone
CID 16605464
[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 2931612
[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 3236130
N-[4-[(3R)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]acetamide
CID 41009001
[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-morpholin-4-ylmethanone
CID 1090398
[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-morpholin-4-ylmethanone
CID 3156708
methyl 1-[(3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate
CID 40899596

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[(3R)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide?
The IUPAC name of N-tert-butyl-4-[(3R)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide (CID 162365480) is N-tert-butyl-4-[(3R)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide.
What is the SMILES notation for N-tert-butyl-4-[(3R)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide?
The canonical SMILES for N-tert-butyl-4-[(3R)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide is CC(C)c1noc(N2CCN(C(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(S(=O)(=O)NC(C)(C)C)cc4)C3)CC2)n1.
What is the InChIKey of N-tert-butyl-4-[(3R)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide?
The InChIKey is XEBZCPJDFGZYFG-LJQANCHMSA-N. The full InChI is InChI=1S/C25H38N6O6S2/c1-18(2)22-26-24(37-27-22)30-15-13-29(14-16-30)23(32)19-7-6-12-31(17-19)39(35,36)21-10-8-20(9-11-21)38(33,34)28-25(3,4)5/h8-11,18-19,28H,6-7,12-17H2,1-5H3/t19-/m1/s1.
What are the key properties of N-tert-butyl-4-[(3R)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide?
N-tert-butyl-4-[(3R)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide has a molecular weight of 582.75 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[(3R)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide is sourced from PubChem (CID 162365480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).