tert-butyl 3-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]piperidine-1-carboxylate;5-[2-hydroxy-4-(piperidin-3-ylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C33H46N6O10S2 — CID 69198919

IUPACtert-butyl 3-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]piperidine-1-carboxylate;5-[2-hydroxy-4-(piperidin-3-ylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)(C)OC(=O)N1CCCC(Cc2ccc(N3CC(=O)NS3(=O)=O)c(O)c2)C1.O=C1CN(c2ccc(CC3CCCNC3)cc2O)S(=O)(=O)N1
InChIInChI=1S/C19H27N3O6S.C14H19N3O4S/c1-19(2,3)28-18(25)21-8-4-5-14(11-21)9-13-6-7-15(16(23)10-13)22-12-17(24)20-29(22,26)27;18-13-7-10(6-11-2-1-5-15-8-11)3-4-12(13)17-9-14(19)16-22(17,20)21/h6-7,10,14,23H,4-5,8-9,11-12H2,1-3H3,(H,20,24);3-4,7,11,15,18H,1-2,5-6,8-9H2,(H,16,19)
InChIKeyJXGPDPAAMYEBFR-UHFFFAOYSA-N
MW750.90 g/mol
LogP1.88
Rot. Bonds6

About tert-butyl 3-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]piperidine-1-carboxylate;5-[2-hydroxy-4-(piperidin-3-ylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

tert-butyl 3-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]piperidine-1-carboxylate;5-[2-hydroxy-4-(piperidin-3-ylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 69198919) has the molecular formula C33H46N6O10S2 and a molecular weight of 750.90 g/mol. Its IUPAC name is tert-butyl 3-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]piperidine-1-carboxylate;5-[2-hydroxy-4-(piperidin-3-ylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Nametert-butyl 3-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]piperidine-1-carboxylate;5-[2-hydroxy-4-(piperidin-3-ylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID69198919
Molecular FormulaC33H46N6O10S2
Molecular Weight750.90 g/mol
Exact Mass750.27
IUPAC Nametert-butyl 3-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]piperidine-1-carboxylate;5-[2-hydroxy-4-(piperidin-3-ylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)(C)OC(=O)N1CCCC(Cc2ccc(N3CC(=O)NS3(=O)=O)c(O)c2)C1.O=C1CN(c2ccc(CC3CCCNC3)cc2O)S(=O)(=O)N1
InChIInChI=1S/C19H27N3O6S.C14H19N3O4S/c1-19(2,3)28-18(25)21-8-4-5-14(11-21)9-13-6-7-15(16(23)10-13)22-12-17(24)20-29(22,26)27;18-13-7-10(6-11-2-1-5-15-8-11)3-4-12(13)17-9-14(19)16-22(17,20)21/h6-7,10,14,23H,4-5,8-9,11-12H2,1-3H3,(H,20,24);3-4,7,11,15,18H,1-2,5-6,8-9H2,(H,16,19)
InChIKeyJXGPDPAAMYEBFR-UHFFFAOYSA-N
XLogP1.88
TPSA214.99 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.90
LogP ≤ 51.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 3-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]piperidine-1-carboxylate;5-[2-hydroxy-4-(piperidin-3-ylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]piperidine-1-carboxylate
CID 24969058
tert-butyl 2-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]azepane-1-carboxylate
CID 24969057
tert-butyl (3E)-3-[(4-fluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 3-[(4-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;3-[(4-fluorophenyl)methyl]piperidine
CID 165081758
tert-butyl 3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidine-1-carboxylate
CID 147980397
tert-butyl (3E)-3-[(4-fluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 3-[(4-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;3-[(4-fluorophenyl)methyl]piperidine;1-fluoro-4-(2,2,2-triphenylethyl)benzene;chloride
CID 165027259
tert-butyl (3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidine-1-carboxylate
CID 146286115
tert-butyl 3-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]pyrrolidine-1-carboxylate
CID 155103683
2,2-dimethyl-1-[5-(piperidin-3-ylmethyl)-2,3-dihydroindol-1-yl]propan-1-one
CID 82260273
tert-butyl 3-[[4-[4-hydroxy-1,1-dioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazol-2-yl]-3-phenylmethoxyphenyl]methyl]piperidine-1-carboxylate
CID 91152964
tert-butyl (3S)-3-(pyrimidin-2-ylmethyl)piperidine-1-carboxylate
CID 129390877
tert-butyl 3-[(3-aminophenyl)methyl]pyrrolidine-1-carboxylate
CID 45074451
tert-butyl (3R)-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 71006943

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]piperidine-1-carboxylate;5-[2-hydroxy-4-(piperidin-3-ylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of tert-butyl 3-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]piperidine-1-carboxylate;5-[2-hydroxy-4-(piperidin-3-ylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 69198919) is tert-butyl 3-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]piperidine-1-carboxylate;5-[2-hydroxy-4-(piperidin-3-ylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for tert-butyl 3-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]piperidine-1-carboxylate;5-[2-hydroxy-4-(piperidin-3-ylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for tert-butyl 3-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]piperidine-1-carboxylate;5-[2-hydroxy-4-(piperidin-3-ylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is CC(C)(C)OC(=O)N1CCCC(Cc2ccc(N3CC(=O)NS3(=O)=O)c(O)c2)C1.O=C1CN(c2ccc(CC3CCCNC3)cc2O)S(=O)(=O)N1.
What is the InChIKey of tert-butyl 3-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]piperidine-1-carboxylate;5-[2-hydroxy-4-(piperidin-3-ylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is JXGPDPAAMYEBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O6S.C14H19N3O4S/c1-19(2,3)28-18(25)21-8-4-5-14(11-21)9-13-6-7-15(16(23)10-13)22-12-17(24)20-29(22,26)27;18-13-7-10(6-11-2-1-5-15-8-11)3-4-12(13)17-9-14(19)16-22(17,20)21/h6-7,10,14,23H,4-5,8-9,11-12H2,1-3H3,(H,20,24);3-4,7,11,15,18H,1-2,5-6,8-9H2,(H,16,19).
What are the key properties of tert-butyl 3-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]piperidine-1-carboxylate;5-[2-hydroxy-4-(piperidin-3-ylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
tert-butyl 3-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]piperidine-1-carboxylate;5-[2-hydroxy-4-(piperidin-3-ylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 750.90 g/mol, XLogP of 1.88, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]piperidine-1-carboxylate;5-[2-hydroxy-4-(piperidin-3-ylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 69198919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).