[1-cyano-1-phenyl-1-[1-[[1-(4-pyridin-4-ylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]hexan-3-yl] N-ethylcarbamate

C36H45N5O2S — CID 145397311

IUPAC[1-cyano-1-phenyl-1-[1-[[1-(4-pyridin-4-ylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]hexan-3-yl] N-ethylcarbamate
SMILESCCCC(CC(C#N)(c1ccccc1)C1CCN(CC2CN(c3ccc(Sc4ccncc4)cc3)C2)CC1)OC(=O)NCC
InChIInChI=1S/C36H45N5O2S/c1-3-8-32(43-35(42)39-4-2)23-36(27-37,29-9-6-5-7-10-29)30-17-21-40(22-18-30)24-28-25-41(26-28)31-11-13-33(14-12-31)44-34-15-19-38-20-16-34/h5-7,9-16,19-20,28,30,32H,3-4,8,17-18,21-26H2,1-2H3,(H,39,42)
InChIKeyDISRZXDWWLCPNF-UHFFFAOYSA-N
MW611.86 g/mol
LogP7.15
Rot. Bonds13

About [1-cyano-1-phenyl-1-[1-[[1-(4-pyridin-4-ylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]hexan-3-yl] N-ethylcarbamate

[1-cyano-1-phenyl-1-[1-[[1-(4-pyridin-4-ylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]hexan-3-yl] N-ethylcarbamate (PubChem CID 145397311) has the molecular formula C36H45N5O2S and a molecular weight of 611.86 g/mol. Its IUPAC name is [1-cyano-1-phenyl-1-[1-[[1-(4-pyridin-4-ylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]hexan-3-yl] N-ethylcarbamate.

Molecular Properties

Compound Name[1-cyano-1-phenyl-1-[1-[[1-(4-pyridin-4-ylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]hexan-3-yl] N-ethylcarbamate
PubChem CID145397311
Molecular FormulaC36H45N5O2S
Molecular Weight611.86 g/mol
Exact Mass611.33
IUPAC Name[1-cyano-1-phenyl-1-[1-[[1-(4-pyridin-4-ylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]hexan-3-yl] N-ethylcarbamate
SMILESCCCC(CC(C#N)(c1ccccc1)C1CCN(CC2CN(c3ccc(Sc4ccncc4)cc3)C2)CC1)OC(=O)NCC
InChIInChI=1S/C36H45N5O2S/c1-3-8-32(43-35(42)39-4-2)23-36(27-37,29-9-6-5-7-10-29)30-17-21-40(22-18-30)24-28-25-41(26-28)31-11-13-33(14-12-31)44-34-15-19-38-20-16-34/h5-7,9-16,19-20,28,30,32H,3-4,8,17-18,21-26H2,1-2H3,(H,39,42)
InChIKeyDISRZXDWWLCPNF-UHFFFAOYSA-N
XLogP7.15
TPSA81.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.86
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(3R)-1-cyano-1-phenyl-1-[1-[[1-(4-phenylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]hexan-3-yl] carbamate
CID 166724012
[1-cyano-1-phenyl-1-[1-[[1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]hexan-3-yl] N-methylcarbamate
CID 166724373
[1-imidazol-1-yl-2-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfanylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-phenylheptan-4-yl] N-methylcarbamate
CID 166724058
[2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] carbamate
CID 138618447
[2-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(2-ethylimidazol-1-yl)-2-phenylheptan-4-yl] formate
CID 166724132
cyclopropyl 4-[3-[[4-(cyano-cyclopentyl-phenylmethyl)piperidin-1-yl]methyl]azetidin-1-yl]benzoate
CID 166724502
2-[1-[[1-(4-methylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-methylsulfinylcyclopentyl)-2-phenylacetonitrile
CID 145397381
2-[(1R,2S)-2-(3-hydroxypropyl)cyclopentyl]-2-phenyl-2-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]acetonitrile
CID 156545252
N-[[(1S,2S)-2-[[1-[[1-[4-(benzenesulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-cyano-phenylmethyl]cyclopentyl]methyl]propanamide
CID 166724129
methyl 2-[cyano-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentane-1-carboxylate
CID 138618576
[2-[1-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-phenyl-2-(1,2,4-triazol-4-yl)ethyl]cyclopentyl] N-methylcarbamate
CID 138651974
[(1S,2R)-2-[1-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-phenyl-2-(1,2,4-triazol-4-yl)ethyl]cyclopentyl] N-methylcarbamate
CID 138651470

Frequently Asked Questions

What is the IUPAC name of [1-cyano-1-phenyl-1-[1-[[1-(4-pyridin-4-ylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]hexan-3-yl] N-ethylcarbamate?
The IUPAC name of [1-cyano-1-phenyl-1-[1-[[1-(4-pyridin-4-ylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]hexan-3-yl] N-ethylcarbamate (CID 145397311) is [1-cyano-1-phenyl-1-[1-[[1-(4-pyridin-4-ylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]hexan-3-yl] N-ethylcarbamate.
What is the SMILES notation for [1-cyano-1-phenyl-1-[1-[[1-(4-pyridin-4-ylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]hexan-3-yl] N-ethylcarbamate?
The canonical SMILES for [1-cyano-1-phenyl-1-[1-[[1-(4-pyridin-4-ylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]hexan-3-yl] N-ethylcarbamate is CCCC(CC(C#N)(c1ccccc1)C1CCN(CC2CN(c3ccc(Sc4ccncc4)cc3)C2)CC1)OC(=O)NCC.
What is the InChIKey of [1-cyano-1-phenyl-1-[1-[[1-(4-pyridin-4-ylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]hexan-3-yl] N-ethylcarbamate?
The InChIKey is DISRZXDWWLCPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N5O2S/c1-3-8-32(43-35(42)39-4-2)23-36(27-37,29-9-6-5-7-10-29)30-17-21-40(22-18-30)24-28-25-41(26-28)31-11-13-33(14-12-31)44-34-15-19-38-20-16-34/h5-7,9-16,19-20,28,30,32H,3-4,8,17-18,21-26H2,1-2H3,(H,39,42).
What are the key properties of [1-cyano-1-phenyl-1-[1-[[1-(4-pyridin-4-ylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]hexan-3-yl] N-ethylcarbamate?
[1-cyano-1-phenyl-1-[1-[[1-(4-pyridin-4-ylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]hexan-3-yl] N-ethylcarbamate has a molecular weight of 611.86 g/mol, XLogP of 7.15, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cyano-1-phenyl-1-[1-[[1-(4-pyridin-4-ylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]hexan-3-yl] N-ethylcarbamate is sourced from PubChem (CID 145397311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).