[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-(1-pyridin-3-ylcyclopentyl)carbamate

C26H27N3O3S — CID 59544639

IUPAC[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-(1-pyridin-3-ylcyclopentyl)carbamate
SMILESC[C@H](OC(=O)NC1(c2cccnc2)CCCC1)c1ccc(C(=O)Nc2ccccc2S)cc1
InChIInChI=1S/C26H27N3O3S/c1-18(32-25(31)29-26(14-4-5-15-26)21-7-6-16-27-17-21)19-10-12-20(13-11-19)24(30)28-22-8-2-3-9-23(22)33/h2-3,6-13,16-18,33H,4-5,14-15H2,1H3,(H,28,30)(H,29,31)/t18-/m0/s1
InChIKeyZMFFONMEFMZBQA-SFHVURJKSA-N
MW461.59 g/mol
LogP5.88
Rot. Bonds6

About [(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-(1-pyridin-3-ylcyclopentyl)carbamate

[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-(1-pyridin-3-ylcyclopentyl)carbamate (PubChem CID 59544639) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is [(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-(1-pyridin-3-ylcyclopentyl)carbamate.

Molecular Properties

Compound Name[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-(1-pyridin-3-ylcyclopentyl)carbamate
PubChem CID59544639
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC Name[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-(1-pyridin-3-ylcyclopentyl)carbamate
SMILESC[C@H](OC(=O)NC1(c2cccnc2)CCCC1)c1ccc(C(=O)Nc2ccccc2S)cc1
InChIInChI=1S/C26H27N3O3S/c1-18(32-25(31)29-26(14-4-5-15-26)21-7-6-16-27-17-21)19-10-12-20(13-11-19)24(30)28-22-8-2-3-9-23(22)33/h2-3,6-13,16-18,33H,4-5,14-15H2,1H3,(H,28,30)(H,29,31)/t18-/m0/s1
InChIKeyZMFFONMEFMZBQA-SFHVURJKSA-N
XLogP5.88
TPSA80.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.59
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-(1-pyridin-3-ylcyclopentyl)carbamate?
The IUPAC name of [(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-(1-pyridin-3-ylcyclopentyl)carbamate (CID 59544639) is [(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-(1-pyridin-3-ylcyclopentyl)carbamate.
What is the SMILES notation for [(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-(1-pyridin-3-ylcyclopentyl)carbamate?
The canonical SMILES for [(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-(1-pyridin-3-ylcyclopentyl)carbamate is C[C@H](OC(=O)NC1(c2cccnc2)CCCC1)c1ccc(C(=O)Nc2ccccc2S)cc1.
What is the InChIKey of [(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-(1-pyridin-3-ylcyclopentyl)carbamate?
The InChIKey is ZMFFONMEFMZBQA-SFHVURJKSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-18(32-25(31)29-26(14-4-5-15-26)21-7-6-16-27-17-21)19-10-12-20(13-11-19)24(30)28-22-8-2-3-9-23(22)33/h2-3,6-13,16-18,33H,4-5,14-15H2,1H3,(H,28,30)(H,29,31)/t18-/m0/s1.
What are the key properties of [(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-(1-pyridin-3-ylcyclopentyl)carbamate?
[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-(1-pyridin-3-ylcyclopentyl)carbamate has a molecular weight of 461.59 g/mol, XLogP of 5.88, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-(1-pyridin-3-ylcyclopentyl)carbamate is sourced from PubChem (CID 59544639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).