(Z)-4-[4-[(2-cyclopentyloxy-3-pyridinyl)methyl]phenyl]sulfanyl-3-hydroxybut-2-enamide

C21H24N2O3S — CID 163835740

IUPAC(Z)-4-[4-[(2-cyclopentyloxy-3-pyridinyl)methyl]phenyl]sulfanyl-3-hydroxybut-2-enamide
SMILESNC(=O)/C=C(\O)CSc1ccc(Cc2cccnc2OC2CCCC2)cc1
InChIInChI=1S/C21H24N2O3S/c22-20(25)13-17(24)14-27-19-9-7-15(8-10-19)12-16-4-3-11-23-21(16)26-18-5-1-2-6-18/h3-4,7-11,13,18,24H,1-2,5-6,12,14H2,(H2,22,25)/b17-13-
InChIKeyOHOZRVLEQVGPDS-LGMDPLHJSA-N
MW384.50 g/mol
LogP4.01
Rot. Bonds8

About (Z)-4-[4-[(2-cyclopentyloxy-3-pyridinyl)methyl]phenyl]sulfanyl-3-hydroxybut-2-enamide

(Z)-4-[4-[(2-cyclopentyloxy-3-pyridinyl)methyl]phenyl]sulfanyl-3-hydroxybut-2-enamide (PubChem CID 163835740) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is (Z)-4-[4-[(2-cyclopentyloxy-3-pyridinyl)methyl]phenyl]sulfanyl-3-hydroxybut-2-enamide.

Molecular Properties

Compound Name(Z)-4-[4-[(2-cyclopentyloxy-3-pyridinyl)methyl]phenyl]sulfanyl-3-hydroxybut-2-enamide
PubChem CID163835740
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name(Z)-4-[4-[(2-cyclopentyloxy-3-pyridinyl)methyl]phenyl]sulfanyl-3-hydroxybut-2-enamide
SMILESNC(=O)/C=C(\O)CSc1ccc(Cc2cccnc2OC2CCCC2)cc1
InChIInChI=1S/C21H24N2O3S/c22-20(25)13-17(24)14-27-19-9-7-15(8-10-19)12-16-4-3-11-23-21(16)26-18-5-1-2-6-18/h3-4,7-11,13,18,24H,1-2,5-6,12,14H2,(H2,22,25)/b17-13-
InChIKeyOHOZRVLEQVGPDS-LGMDPLHJSA-N
XLogP4.01
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[4-[(2-cyclopentyloxy-3-pyridinyl)methyl]phenyl]sulfanyl-3-hydroxybut-2-enamide?
The IUPAC name of (Z)-4-[4-[(2-cyclopentyloxy-3-pyridinyl)methyl]phenyl]sulfanyl-3-hydroxybut-2-enamide (CID 163835740) is (Z)-4-[4-[(2-cyclopentyloxy-3-pyridinyl)methyl]phenyl]sulfanyl-3-hydroxybut-2-enamide.
What is the SMILES notation for (Z)-4-[4-[(2-cyclopentyloxy-3-pyridinyl)methyl]phenyl]sulfanyl-3-hydroxybut-2-enamide?
The canonical SMILES for (Z)-4-[4-[(2-cyclopentyloxy-3-pyridinyl)methyl]phenyl]sulfanyl-3-hydroxybut-2-enamide is NC(=O)/C=C(\O)CSc1ccc(Cc2cccnc2OC2CCCC2)cc1.
What is the InChIKey of (Z)-4-[4-[(2-cyclopentyloxy-3-pyridinyl)methyl]phenyl]sulfanyl-3-hydroxybut-2-enamide?
The InChIKey is OHOZRVLEQVGPDS-LGMDPLHJSA-N. The full InChI is InChI=1S/C21H24N2O3S/c22-20(25)13-17(24)14-27-19-9-7-15(8-10-19)12-16-4-3-11-23-21(16)26-18-5-1-2-6-18/h3-4,7-11,13,18,24H,1-2,5-6,12,14H2,(H2,22,25)/b17-13-.
What are the key properties of (Z)-4-[4-[(2-cyclopentyloxy-3-pyridinyl)methyl]phenyl]sulfanyl-3-hydroxybut-2-enamide?
(Z)-4-[4-[(2-cyclopentyloxy-3-pyridinyl)methyl]phenyl]sulfanyl-3-hydroxybut-2-enamide has a molecular weight of 384.50 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[4-[(2-cyclopentyloxy-3-pyridinyl)methyl]phenyl]sulfanyl-3-hydroxybut-2-enamide is sourced from PubChem (CID 163835740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).