S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-(1,3-thiazol-4-ylmethyl)pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate;hydrochloride

C26H28ClFN4O2S2 — CID 23138589

IUPACS-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-(1,3-thiazol-4-ylmethyl)pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate;hydrochloride
SMILESCC(=O)SC1CCN(C(C(=O)C2CC2)c2ccccc2F)C/C1=C/c1ccn(Cc2cscn2)n1.Cl
InChIInChI=1S/C26H27FN4O2S2.ClH/c1-17(32)35-24-9-10-30(25(26(33)18-6-7-18)22-4-2-3-5-23(22)27)13-19(24)12-20-8-11-31(29-20)14-21-15-34-16-28-21;/h2-5,8,11-12,15-16,18,24-25H,6-7,9-10,13-14H2,1H3;1H/b19-12-;
InChIKeyAAIMXSSYIFOTGS-JHMJKTBASA-N
MW547.12 g/mol
LogP5.41
Rot. Bonds8

About S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-(1,3-thiazol-4-ylmethyl)pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate;hydrochloride

S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-(1,3-thiazol-4-ylmethyl)pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate;hydrochloride (PubChem CID 23138589) has the molecular formula C26H28ClFN4O2S2 and a molecular weight of 547.12 g/mol. Its IUPAC name is S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-(1,3-thiazol-4-ylmethyl)pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate;hydrochloride.

Molecular Properties

Compound NameS-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-(1,3-thiazol-4-ylmethyl)pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate;hydrochloride
PubChem CID23138589
Molecular FormulaC26H28ClFN4O2S2
Molecular Weight547.12 g/mol
Exact Mass546.13
IUPAC NameS-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-(1,3-thiazol-4-ylmethyl)pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate;hydrochloride
SMILESCC(=O)SC1CCN(C(C(=O)C2CC2)c2ccccc2F)C/C1=C/c1ccn(Cc2cscn2)n1.Cl
InChIInChI=1S/C26H27FN4O2S2.ClH/c1-17(32)35-24-9-10-30(25(26(33)18-6-7-18)22-4-2-3-5-23(22)27)13-19(24)12-20-8-11-31(29-20)14-21-15-34-16-28-21;/h2-5,8,11-12,15-16,18,24-25H,6-7,9-10,13-14H2,1H3;1H/b19-12-;
InChIKeyAAIMXSSYIFOTGS-JHMJKTBASA-N
XLogP5.41
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.12
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-(1,3-thiazol-4-ylmethyl)pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate;hydrochloride?
The IUPAC name of S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-(1,3-thiazol-4-ylmethyl)pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate;hydrochloride (CID 23138589) is S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-(1,3-thiazol-4-ylmethyl)pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate;hydrochloride.
What is the SMILES notation for S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-(1,3-thiazol-4-ylmethyl)pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate;hydrochloride?
The canonical SMILES for S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-(1,3-thiazol-4-ylmethyl)pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate;hydrochloride is CC(=O)SC1CCN(C(C(=O)C2CC2)c2ccccc2F)C/C1=C/c1ccn(Cc2cscn2)n1.Cl.
What is the InChIKey of S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-(1,3-thiazol-4-ylmethyl)pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate;hydrochloride?
The InChIKey is AAIMXSSYIFOTGS-JHMJKTBASA-N. The full InChI is InChI=1S/C26H27FN4O2S2.ClH/c1-17(32)35-24-9-10-30(25(26(33)18-6-7-18)22-4-2-3-5-23(22)27)13-19(24)12-20-8-11-31(29-20)14-21-15-34-16-28-21;/h2-5,8,11-12,15-16,18,24-25H,6-7,9-10,13-14H2,1H3;1H/b19-12-;.
What are the key properties of S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-(1,3-thiazol-4-ylmethyl)pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate;hydrochloride?
S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-(1,3-thiazol-4-ylmethyl)pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate;hydrochloride has a molecular weight of 547.12 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-(1,3-thiazol-4-ylmethyl)pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate;hydrochloride is sourced from PubChem (CID 23138589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).