tert-butyl N-[1-[(1-benzylpiperidin-4-yl)methylamino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamate

C28H45N3O3S — CID 18173426

IUPACtert-butyl N-[1-[(1-benzylpiperidin-4-yl)methylamino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CSCC1CCCCC1)C(=O)NCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C28H45N3O3S/c1-28(2,3)34-27(33)30-25(21-35-20-24-12-8-5-9-13-24)26(32)29-18-22-14-16-31(17-15-22)19-23-10-6-4-7-11-23/h4,6-7,10-11,22,24-25H,5,8-9,12-21H2,1-3H3,(H,29,32)(H,30,33)
InChIKeyBZWHCEFOAQXNLT-UHFFFAOYSA-N
MW503.75 g/mol
LogP5.22
Rot. Bonds10

About tert-butyl N-[1-[(1-benzylpiperidin-4-yl)methylamino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[(1-benzylpiperidin-4-yl)methylamino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamate (PubChem CID 18173426) has the molecular formula C28H45N3O3S and a molecular weight of 503.75 g/mol. Its IUPAC name is tert-butyl N-[1-[(1-benzylpiperidin-4-yl)methylamino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(1-benzylpiperidin-4-yl)methylamino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamate
PubChem CID18173426
Molecular FormulaC28H45N3O3S
Molecular Weight503.75 g/mol
Exact Mass503.32
IUPAC Nametert-butyl N-[1-[(1-benzylpiperidin-4-yl)methylamino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CSCC1CCCCC1)C(=O)NCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C28H45N3O3S/c1-28(2,3)34-27(33)30-25(21-35-20-24-12-8-5-9-13-24)26(32)29-18-22-14-16-31(17-15-22)19-23-10-6-4-7-11-23/h4,6-7,10-11,22,24-25H,5,8-9,12-21H2,1-3H3,(H,29,32)(H,30,33)
InChIKeyBZWHCEFOAQXNLT-UHFFFAOYSA-N
XLogP5.22
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.75
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[1-[(1-benzylpiperidin-4-yl)methylamino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[[1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
CID 138654501
tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[(4-methoxycyclohexyl)methylamino]-1-oxopropan-2-yl]carbamate
CID 58783503
tert-butyl 2-[[[1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazolidine-3-carboxylate
CID 18173409
tert-butyl (4R)-4-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate;hydrochloride
CID 69317692
tert-butyl 2-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 69320607
tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-[(6-phenoxy-3-pyridinyl)methylamino]propan-2-yl]carbamate
CID 58783511
(E)-but-2-enedioic acid;tert-butyl (4R)-4-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
CID 21352138
tert-butyl 4-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]piperidine-1-carboxylate
CID 23625015
benzyl (2S)-3-cyclohexyl-2-[[(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 59709687
tert-butyl N-[(1-benzylazepan-3-yl)methyl]carbamate
CID 130577903
N-[3-(cyclohexylmethylsulfanyl)-1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methylamino]-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide
CID 18173297
tert-butyl N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18426232

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(1-benzylpiperidin-4-yl)methylamino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(1-benzylpiperidin-4-yl)methylamino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamate (CID 18173426) is tert-butyl N-[1-[(1-benzylpiperidin-4-yl)methylamino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(1-benzylpiperidin-4-yl)methylamino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(1-benzylpiperidin-4-yl)methylamino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CSCC1CCCCC1)C(=O)NCC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of tert-butyl N-[1-[(1-benzylpiperidin-4-yl)methylamino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is BZWHCEFOAQXNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N3O3S/c1-28(2,3)34-27(33)30-25(21-35-20-24-12-8-5-9-13-24)26(32)29-18-22-14-16-31(17-15-22)19-23-10-6-4-7-11-23/h4,6-7,10-11,22,24-25H,5,8-9,12-21H2,1-3H3,(H,29,32)(H,30,33).
What are the key properties of tert-butyl N-[1-[(1-benzylpiperidin-4-yl)methylamino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[(1-benzylpiperidin-4-yl)methylamino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 503.75 g/mol, XLogP of 5.22, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(1-benzylpiperidin-4-yl)methylamino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18173426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).