tert-butyl 4-[2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C28H36N2O4S — CID 66680038

IUPACtert-butyl 4-[2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCN(Cc1ccccc1C1=CCN(C(=O)OC(C)(C)C)CC1)C(=O)CCCSc1ccc(O)cc1
InChIInChI=1S/C28H36N2O4S/c1-28(2,3)34-27(33)30-17-15-21(16-18-30)25-9-6-5-8-22(25)20-29(4)26(32)10-7-19-35-24-13-11-23(31)12-14-24/h5-6,8-9,11-15,31H,7,10,16-20H2,1-4H3
InChIKeyRXOJWDBJZUFWKJ-UHFFFAOYSA-N
MW496.67 g/mol
LogP5.95
Rot. Bonds8

About tert-butyl 4-[2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 66680038) has the molecular formula C28H36N2O4S and a molecular weight of 496.67 g/mol. Its IUPAC name is tert-butyl 4-[2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID66680038
Molecular FormulaC28H36N2O4S
Molecular Weight496.67 g/mol
Exact Mass496.24
IUPAC Nametert-butyl 4-[2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCN(Cc1ccccc1C1=CCN(C(=O)OC(C)(C)C)CC1)C(=O)CCCSc1ccc(O)cc1
InChIInChI=1S/C28H36N2O4S/c1-28(2,3)34-27(33)30-17-15-21(16-18-30)25-9-6-5-8-22(25)20-29(4)26(32)10-7-19-35-24-13-11-23(31)12-14-24/h5-6,8-9,11-15,31H,7,10,16-20H2,1-4H3
InChIKeyRXOJWDBJZUFWKJ-UHFFFAOYSA-N
XLogP5.95
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.67
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[(2-nitrophenyl)methyl]butanamide
CID 66679326
tert-butyl 4-[2-(1-hydroxypropyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58660089
tert-butyl 4-(5-fluoro-2,4-dihydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 67422663
tert-butyl 4-(4-amino-2-ethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118628442
tert-butyl 4-(4-fluoronaphthalen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 130377999
tert-butyl 4-isoquinolin-8-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 21070952
tert-butyl 4-(2-ethyl-4-methoxycarbonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 130211477
N-[(4-chlorophenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide
CID 46233830
tert-butyl 4-(2,3,4-trimethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 158431338
N-[(4-fluorophenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide
CID 46233831
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydroindole-1-carboxylic acid
CID 170160059
tert-butyl 4-[2-methyl-4-(3-phenylpropoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 67199037

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 66680038) is tert-butyl 4-[2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CN(Cc1ccccc1C1=CCN(C(=O)OC(C)(C)C)CC1)C(=O)CCCSc1ccc(O)cc1.
What is the InChIKey of tert-butyl 4-[2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is RXOJWDBJZUFWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O4S/c1-28(2,3)34-27(33)30-17-15-21(16-18-30)25-9-6-5-8-22(25)20-29(4)26(32)10-7-19-35-24-13-11-23(31)12-14-24/h5-6,8-9,11-15,31H,7,10,16-20H2,1-4H3.
What are the key properties of tert-butyl 4-[2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 496.67 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 66680038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).