[(3R)-1-cyano-1-phenyl-1-[1-[[1-(4-phenylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]hexan-3-yl] carbamate

C35H42N4O2S — CID 166724012

IUPAC[(3R)-1-cyano-1-phenyl-1-[1-[[1-(4-phenylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]hexan-3-yl] carbamate
SMILESCCC[C@H](CC(C#N)(c1ccccc1)C1CCN(CC2CN(c3ccc(Sc4ccccc4)cc3)C2)CC1)OC(N)=O
InChIInChI=1S/C35H42N4O2S/c1-2-9-31(41-34(37)40)22-35(26-36,28-10-5-3-6-11-28)29-18-20-38(21-19-29)23-27-24-39(25-27)30-14-16-33(17-15-30)42-32-12-7-4-8-13-32/h3-8,10-17,27,29,31H,2,9,18-25H2,1H3,(H2,37,40)/t31-,35?/m1/s1
InChIKeyNOSQZFVUJPADQO-ZCODOFFGSA-N
MW582.81 g/mol
LogP7.10
Rot. Bonds12

About [(3R)-1-cyano-1-phenyl-1-[1-[[1-(4-phenylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]hexan-3-yl] carbamate

[(3R)-1-cyano-1-phenyl-1-[1-[[1-(4-phenylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]hexan-3-yl] carbamate (PubChem CID 166724012) has the molecular formula C35H42N4O2S and a molecular weight of 582.81 g/mol. Its IUPAC name is [(3R)-1-cyano-1-phenyl-1-[1-[[1-(4-phenylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]hexan-3-yl] carbamate.

Molecular Properties

Compound Name[(3R)-1-cyano-1-phenyl-1-[1-[[1-(4-phenylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]hexan-3-yl] carbamate
PubChem CID166724012
Molecular FormulaC35H42N4O2S
Molecular Weight582.81 g/mol
Exact Mass582.30
IUPAC Name[(3R)-1-cyano-1-phenyl-1-[1-[[1-(4-phenylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]hexan-3-yl] carbamate
SMILESCCC[C@H](CC(C#N)(c1ccccc1)C1CCN(CC2CN(c3ccc(Sc4ccccc4)cc3)C2)CC1)OC(N)=O
InChIInChI=1S/C35H42N4O2S/c1-2-9-31(41-34(37)40)22-35(26-36,28-10-5-3-6-11-28)29-18-20-38(21-19-29)23-27-24-39(25-27)30-14-16-33(17-15-30)42-32-12-7-4-8-13-32/h3-8,10-17,27,29,31H,2,9,18-25H2,1H3,(H2,37,40)/t31-,35?/m1/s1
InChIKeyNOSQZFVUJPADQO-ZCODOFFGSA-N
XLogP7.10
TPSA82.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.81
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[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
[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
cyclopropyl 4-[3-[[4-(cyano-cyclopentyl-phenylmethyl)piperidin-1-yl]methyl]azetidin-1-yl]benzoate
CID 166724502
[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-methylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-methylsulfinylcyclopentyl)-2-phenylacetonitrile
CID 145397381
[2-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(2-ethylimidazol-1-yl)-2-phenylheptan-4-yl] formate
CID 166724132
[2-[cyano-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] carbamate
CID 156535565
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
4-[3-[[4-[(S)-cyano-[(2S)-2-methoxycyclopentyl]-phenylmethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile
CID 145397349
2-cyclopentyl-2-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-phenylacetonitrile
CID 147044225

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-cyano-1-phenyl-1-[1-[[1-(4-phenylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]hexan-3-yl] carbamate?
The IUPAC name of [(3R)-1-cyano-1-phenyl-1-[1-[[1-(4-phenylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]hexan-3-yl] carbamate (CID 166724012) is [(3R)-1-cyano-1-phenyl-1-[1-[[1-(4-phenylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]hexan-3-yl] carbamate.
What is the SMILES notation for [(3R)-1-cyano-1-phenyl-1-[1-[[1-(4-phenylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]hexan-3-yl] carbamate?
The canonical SMILES for [(3R)-1-cyano-1-phenyl-1-[1-[[1-(4-phenylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]hexan-3-yl] carbamate is CCC[C@H](CC(C#N)(c1ccccc1)C1CCN(CC2CN(c3ccc(Sc4ccccc4)cc3)C2)CC1)OC(N)=O.
What is the InChIKey of [(3R)-1-cyano-1-phenyl-1-[1-[[1-(4-phenylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]hexan-3-yl] carbamate?
The InChIKey is NOSQZFVUJPADQO-ZCODOFFGSA-N. The full InChI is InChI=1S/C35H42N4O2S/c1-2-9-31(41-34(37)40)22-35(26-36,28-10-5-3-6-11-28)29-18-20-38(21-19-29)23-27-24-39(25-27)30-14-16-33(17-15-30)42-32-12-7-4-8-13-32/h3-8,10-17,27,29,31H,2,9,18-25H2,1H3,(H2,37,40)/t31-,35?/m1/s1.
What are the key properties of [(3R)-1-cyano-1-phenyl-1-[1-[[1-(4-phenylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]hexan-3-yl] carbamate?
[(3R)-1-cyano-1-phenyl-1-[1-[[1-(4-phenylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]hexan-3-yl] carbamate has a molecular weight of 582.81 g/mol, XLogP of 7.10, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-cyano-1-phenyl-1-[1-[[1-(4-phenylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]hexan-3-yl] carbamate is sourced from PubChem (CID 166724012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).