tert-butyl N-[2-[3-[4-[[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-4-oxo-1,3-thiazolidin-5-yl]methyl]piperidine-1-carbonyl]phenoxy]ethyl]carbamate

C31H44N4O5S — CID 135989139

IUPACtert-butyl N-[2-[3-[4-[[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-4-oxo-1,3-thiazolidin-5-yl]methyl]piperidine-1-carbonyl]phenoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1cccc(C(=O)N2CCC(CC3(C)S/C(=N/[C@H]4CC5CCC4C5)NC3=O)CC2)c1
InChIInChI=1S/C31H44N4O5S/c1-30(2,3)40-29(38)32-12-15-39-24-7-5-6-23(18-24)26(36)35-13-10-20(11-14-35)19-31(4)27(37)34-28(41-31)33-25-17-21-8-9-22(25)16-21/h5-7,18,20-22,25H,8-17,19H2,1-4H3,(H,32,38)(H,33,34,37)/t21?,22?,25-,31?/m0/s1
InChIKeyYJUZTQDXFSXOFD-XZWIGTAOSA-N
MW584.78 g/mol
LogP5.00
Rot. Bonds8

About tert-butyl N-[2-[3-[4-[[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-4-oxo-1,3-thiazolidin-5-yl]methyl]piperidine-1-carbonyl]phenoxy]ethyl]carbamate

tert-butyl N-[2-[3-[4-[[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-4-oxo-1,3-thiazolidin-5-yl]methyl]piperidine-1-carbonyl]phenoxy]ethyl]carbamate (PubChem CID 135989139) has the molecular formula C31H44N4O5S and a molecular weight of 584.78 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[4-[[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-4-oxo-1,3-thiazolidin-5-yl]methyl]piperidine-1-carbonyl]phenoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[4-[[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-4-oxo-1,3-thiazolidin-5-yl]methyl]piperidine-1-carbonyl]phenoxy]ethyl]carbamate
PubChem CID135989139
Molecular FormulaC31H44N4O5S
Molecular Weight584.78 g/mol
Exact Mass584.30
IUPAC Nametert-butyl N-[2-[3-[4-[[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-4-oxo-1,3-thiazolidin-5-yl]methyl]piperidine-1-carbonyl]phenoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1cccc(C(=O)N2CCC(CC3(C)S/C(=N/[C@H]4CC5CCC4C5)NC3=O)CC2)c1
InChIInChI=1S/C31H44N4O5S/c1-30(2,3)40-29(38)32-12-15-39-24-7-5-6-23(18-24)26(36)35-13-10-20(11-14-35)19-31(4)27(37)34-28(41-31)33-25-17-21-8-9-22(25)16-21/h5-7,18,20-22,25H,8-17,19H2,1-4H3,(H,32,38)(H,33,34,37)/t21?,22?,25-,31?/m0/s1
InChIKeyYJUZTQDXFSXOFD-XZWIGTAOSA-N
XLogP5.00
TPSA109.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.78
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[3-[4-[[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-4-oxo-1,3-thiazolidin-5-yl]methyl]piperidine-1-carbonyl]phenoxy]ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]methyl]-1,3-thiazolidin-4-one
CID 143147198
2-[[(2R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-[[1-[3-[4-(furan-3-yl)-4-oxobutoxy]benzoyl]piperidin-4-yl]methyl]-5-methyl-1,3-thiazol-4-one
CID 58048034
tert-butyl N-[3-[[1-(3-methoxybenzoyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919237
tert-butyl N-[2-[3-[(3-methylcyclobutyl)amino]phenoxy]ethyl]carbamate
CID 104860245
[3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]piperidine-1-carbonyl]phenyl] acetate
CID 108548117
tert-butyl N-[3-[[1-(3-fluorobenzoyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919419
tert-butyl N-[3-[[1-(3H-benzimidazole-5-carbonyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 108548264
tert-butyl N-[3-(3-bromophenoxy)propyl]carbamate
CID 68922177
tert-butyl N-[2-[3-(2-aminoethoxy)phenoxy]ethyl]carbamate
CID 156819756
tert-butyl N-[2-(3-tert-butylphenoxy)ethyl]carbamate
CID 113100474
3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]benzoic acid
CID 53256165
tert-butyl N-[2-[[1-(3-acetamidobenzoyl)piperidin-4-yl]methylamino]-2-oxoethyl]carbamate
CID 108916455

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[4-[[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-4-oxo-1,3-thiazolidin-5-yl]methyl]piperidine-1-carbonyl]phenoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-[4-[[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-4-oxo-1,3-thiazolidin-5-yl]methyl]piperidine-1-carbonyl]phenoxy]ethyl]carbamate (CID 135989139) is tert-butyl N-[2-[3-[4-[[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-4-oxo-1,3-thiazolidin-5-yl]methyl]piperidine-1-carbonyl]phenoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[4-[[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-4-oxo-1,3-thiazolidin-5-yl]methyl]piperidine-1-carbonyl]phenoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[4-[[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-4-oxo-1,3-thiazolidin-5-yl]methyl]piperidine-1-carbonyl]phenoxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOc1cccc(C(=O)N2CCC(CC3(C)S/C(=N/[C@H]4CC5CCC4C5)NC3=O)CC2)c1.
What is the InChIKey of tert-butyl N-[2-[3-[4-[[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-4-oxo-1,3-thiazolidin-5-yl]methyl]piperidine-1-carbonyl]phenoxy]ethyl]carbamate?
The InChIKey is YJUZTQDXFSXOFD-XZWIGTAOSA-N. The full InChI is InChI=1S/C31H44N4O5S/c1-30(2,3)40-29(38)32-12-15-39-24-7-5-6-23(18-24)26(36)35-13-10-20(11-14-35)19-31(4)27(37)34-28(41-31)33-25-17-21-8-9-22(25)16-21/h5-7,18,20-22,25H,8-17,19H2,1-4H3,(H,32,38)(H,33,34,37)/t21?,22?,25-,31?/m0/s1.
What are the key properties of tert-butyl N-[2-[3-[4-[[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-4-oxo-1,3-thiazolidin-5-yl]methyl]piperidine-1-carbonyl]phenoxy]ethyl]carbamate?
tert-butyl N-[2-[3-[4-[[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-4-oxo-1,3-thiazolidin-5-yl]methyl]piperidine-1-carbonyl]phenoxy]ethyl]carbamate has a molecular weight of 584.78 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[4-[[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-4-oxo-1,3-thiazolidin-5-yl]methyl]piperidine-1-carbonyl]phenoxy]ethyl]carbamate is sourced from PubChem (CID 135989139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).