tert-butyl N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-N-[(3-phenylpiperidin-4-yl)methyl]carbamate

C27H34N2O2S — CID 59178694

IUPACtert-butyl N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-N-[(3-phenylpiperidin-4-yl)methyl]carbamate
SMILESC[C@H](c1csc2ccccc12)N(CC1CCNCC1c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C27H34N2O2S/c1-19(24-18-32-25-13-9-8-12-22(24)25)29(26(30)31-27(2,3)4)17-21-14-15-28-16-23(21)20-10-6-5-7-11-20/h5-13,18-19,21,23,28H,14-17H2,1-4H3/t19-,21?,23?/m1/s1
InChIKeyHEMHIHHNWIVKEI-VWRAKTAISA-N
MW450.65 g/mol
LogP6.59
Rot. Bonds5

About tert-butyl N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-N-[(3-phenylpiperidin-4-yl)methyl]carbamate

tert-butyl N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-N-[(3-phenylpiperidin-4-yl)methyl]carbamate (PubChem CID 59178694) has the molecular formula C27H34N2O2S and a molecular weight of 450.65 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-N-[(3-phenylpiperidin-4-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-N-[(3-phenylpiperidin-4-yl)methyl]carbamate
PubChem CID59178694
Molecular FormulaC27H34N2O2S
Molecular Weight450.65 g/mol
Exact Mass450.23
IUPAC Nametert-butyl N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-N-[(3-phenylpiperidin-4-yl)methyl]carbamate
SMILESC[C@H](c1csc2ccccc12)N(CC1CCNCC1c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C27H34N2O2S/c1-19(24-18-32-25-13-9-8-12-22(24)25)29(26(30)31-27(2,3)4)17-21-14-15-28-16-23(21)20-10-6-5-7-11-20/h5-13,18-19,21,23,28H,14-17H2,1-4H3/t19-,21?,23?/m1/s1
InChIKeyHEMHIHHNWIVKEI-VWRAKTAISA-N
XLogP6.59
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.65
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[(3-phenylpiperidin-4-yl)methyl]carbamate
CID 59178521
tert-butyl N-[[4-(3-fluorophenyl)piperidin-3-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 59178632
tert-butyl N-[(4-benzylpyrrolidin-3-yl)methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 91529598
6-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-2-carboxylic acid
CID 66905933
tert-butyl 3-(1-benzothiophen-3-yl)-3-hydroxy-2-methylpropanoate
CID 66339456
methyl 4-[[(3R,4S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]methyl]benzoate
CID 68913897
ethyl 1-[3-[(3R,4S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]-3-oxopropyl]piperidine-4-carboxylate
CID 68914381
tert-butyl N-[[(3R,4S)-1-(imidazole-1-carbonyl)-4-phenylpyrrolidin-3-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 86628546
tert-butyl N-[(2R)-2-phenylcyclopropyl]-N-piperidin-4-ylcarbamate
CID 166765265
tert-butyl N-[(4-phenylpyrrolidin-3-yl)methyl]carbamate
CID 53439169
4-ethyl-3-phenylpiperidine
CID 175022073
tert-butyl N-(azetidin-3-ylmethyl)-N-[(2S)-2-phenylcyclopropyl]carbamate
CID 130199105

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-N-[(3-phenylpiperidin-4-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-N-[(3-phenylpiperidin-4-yl)methyl]carbamate (CID 59178694) is tert-butyl N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-N-[(3-phenylpiperidin-4-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-N-[(3-phenylpiperidin-4-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-N-[(3-phenylpiperidin-4-yl)methyl]carbamate is C[C@H](c1csc2ccccc12)N(CC1CCNCC1c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-N-[(3-phenylpiperidin-4-yl)methyl]carbamate?
The InChIKey is HEMHIHHNWIVKEI-VWRAKTAISA-N. The full InChI is InChI=1S/C27H34N2O2S/c1-19(24-18-32-25-13-9-8-12-22(24)25)29(26(30)31-27(2,3)4)17-21-14-15-28-16-23(21)20-10-6-5-7-11-20/h5-13,18-19,21,23,28H,14-17H2,1-4H3/t19-,21?,23?/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-N-[(3-phenylpiperidin-4-yl)methyl]carbamate?
tert-butyl N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-N-[(3-phenylpiperidin-4-yl)methyl]carbamate has a molecular weight of 450.65 g/mol, XLogP of 6.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-N-[(3-phenylpiperidin-4-yl)methyl]carbamate is sourced from PubChem (CID 59178694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).