tert-butyl 4-[[4-(4-methoxycarbonylphenyl)phenyl]methyl-(4-pentyl-2,3-dihydrothiophene-2-carbonyl)amino]piperidine-1-carboxylate

C35H46N2O5S — CID 70326017

IUPACtert-butyl 4-[[4-(4-methoxycarbonylphenyl)phenyl]methyl-(4-pentyl-2,3-dihydrothiophene-2-carbonyl)amino]piperidine-1-carboxylate
SMILESCCCCCC1=CSC(C(=O)N(Cc2ccc(-c3ccc(C(=O)OC)cc3)cc2)C2CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C35H46N2O5S/c1-6-7-8-9-26-22-31(43-24-26)32(38)37(30-18-20-36(21-19-30)34(40)42-35(2,3)4)23-25-10-12-27(13-11-25)28-14-16-29(17-15-28)33(39)41-5/h10-17,24,30-31H,6-9,18-23H2,1-5H3
InChIKeyMQCQEPQGKSALIY-UHFFFAOYSA-N
MW606.83 g/mol
LogP7.84
Rot. Bonds10

About tert-butyl 4-[[4-(4-methoxycarbonylphenyl)phenyl]methyl-(4-pentyl-2,3-dihydrothiophene-2-carbonyl)amino]piperidine-1-carboxylate

tert-butyl 4-[[4-(4-methoxycarbonylphenyl)phenyl]methyl-(4-pentyl-2,3-dihydrothiophene-2-carbonyl)amino]piperidine-1-carboxylate (PubChem CID 70326017) has the molecular formula C35H46N2O5S and a molecular weight of 606.83 g/mol. Its IUPAC name is tert-butyl 4-[[4-(4-methoxycarbonylphenyl)phenyl]methyl-(4-pentyl-2,3-dihydrothiophene-2-carbonyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(4-methoxycarbonylphenyl)phenyl]methyl-(4-pentyl-2,3-dihydrothiophene-2-carbonyl)amino]piperidine-1-carboxylate
PubChem CID70326017
Molecular FormulaC35H46N2O5S
Molecular Weight606.83 g/mol
Exact Mass606.31
IUPAC Nametert-butyl 4-[[4-(4-methoxycarbonylphenyl)phenyl]methyl-(4-pentyl-2,3-dihydrothiophene-2-carbonyl)amino]piperidine-1-carboxylate
SMILESCCCCCC1=CSC(C(=O)N(Cc2ccc(-c3ccc(C(=O)OC)cc3)cc2)C2CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C35H46N2O5S/c1-6-7-8-9-26-22-31(43-24-26)32(38)37(30-18-20-36(21-19-30)34(40)42-35(2,3)4)23-25-10-12-27(13-11-25)28-14-16-29(17-15-28)33(39)41-5/h10-17,24,30-31H,6-9,18-23H2,1-5H3
InChIKeyMQCQEPQGKSALIY-UHFFFAOYSA-N
XLogP7.84
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.83
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[4-(4-methoxycarbonylphenyl)phenyl]methyl-(4-pentyl-2,3-dihydrothiophene-2-carbonyl)amino]piperidine-1-carboxylate with MolForge

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Related Compounds

benzene;tert-butyl 4-[(4-methoxycarbonylphenyl)methyl-nitrosoamino]piperidine-1-carboxylate
CID 142212479
methyl 4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 126676707
tert-butyl 4-[4-(4-methoxycarbonylphenyl)phenyl]sulfonylpiperidine-1-carboxylate
CID 139989206
tert-butyl 4-[[5-(4-methoxycarbonylphenyl)pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate
CID 69051857
tert-butyl (3R)-3-[3-(4-nonylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 154660982
tert-butyl 4-[2-[4-(dodecylcarbamoyl)phenyl]ethyl]piperidine-1-carboxylate
CID 173155736
tert-butyl 3-[benzenesulfonyl-[(4-methoxycarbonylphenyl)methyl]amino]piperidine-1-carboxylate
CID 10184810
tert-butyl (3S,5R)-4-[2-(4-methoxycarbonylphenyl)ethyl]-3,5-dimethylpiperazine-1-carboxylate
CID 134413669
tert-butyl 4-[(4-methoxycarbonylphenyl)sulfonylamino]piperidine-1-carboxylate
CID 53256088
methyl 4-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 58338883
tert-butyl 3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]azepane-1-carboxylate
CID 154660843
tert-butyl (3S)-3-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate
CID 97171675

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(4-methoxycarbonylphenyl)phenyl]methyl-(4-pentyl-2,3-dihydrothiophene-2-carbonyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(4-methoxycarbonylphenyl)phenyl]methyl-(4-pentyl-2,3-dihydrothiophene-2-carbonyl)amino]piperidine-1-carboxylate (CID 70326017) is tert-butyl 4-[[4-(4-methoxycarbonylphenyl)phenyl]methyl-(4-pentyl-2,3-dihydrothiophene-2-carbonyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(4-methoxycarbonylphenyl)phenyl]methyl-(4-pentyl-2,3-dihydrothiophene-2-carbonyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(4-methoxycarbonylphenyl)phenyl]methyl-(4-pentyl-2,3-dihydrothiophene-2-carbonyl)amino]piperidine-1-carboxylate is CCCCCC1=CSC(C(=O)N(Cc2ccc(-c3ccc(C(=O)OC)cc3)cc2)C2CCN(C(=O)OC(C)(C)C)CC2)C1.
What is the InChIKey of tert-butyl 4-[[4-(4-methoxycarbonylphenyl)phenyl]methyl-(4-pentyl-2,3-dihydrothiophene-2-carbonyl)amino]piperidine-1-carboxylate?
The InChIKey is MQCQEPQGKSALIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N2O5S/c1-6-7-8-9-26-22-31(43-24-26)32(38)37(30-18-20-36(21-19-30)34(40)42-35(2,3)4)23-25-10-12-27(13-11-25)28-14-16-29(17-15-28)33(39)41-5/h10-17,24,30-31H,6-9,18-23H2,1-5H3.
What are the key properties of tert-butyl 4-[[4-(4-methoxycarbonylphenyl)phenyl]methyl-(4-pentyl-2,3-dihydrothiophene-2-carbonyl)amino]piperidine-1-carboxylate?
tert-butyl 4-[[4-(4-methoxycarbonylphenyl)phenyl]methyl-(4-pentyl-2,3-dihydrothiophene-2-carbonyl)amino]piperidine-1-carboxylate has a molecular weight of 606.83 g/mol, XLogP of 7.84, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(4-methoxycarbonylphenyl)phenyl]methyl-(4-pentyl-2,3-dihydrothiophene-2-carbonyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 70326017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).