S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate

C26H31FN4O3S — CID 87566996

IUPACS-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate
SMILESCC(=O)SC1CCN(C(C(=O)C2CC2)c2ccccc2F)C/C1=C\c1ccn(CC(=O)N(C)C)n1
InChIInChI=1S/C26H31FN4O3S/c1-17(32)35-23-11-12-30(25(26(34)18-8-9-18)21-6-4-5-7-22(21)27)15-19(23)14-20-10-13-31(28-20)16-24(33)29(2)3/h4-7,10,13-14,18,23,25H,8-9,11-12,15-16H2,1-3H3/b19-14+
InChIKeyXBPULMLUBZQLDL-XMHGGMMESA-N
MW498.62 g/mol
LogP3.57
Rot. Bonds8

About S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate

S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate (PubChem CID 87566996) has the molecular formula C26H31FN4O3S and a molecular weight of 498.62 g/mol. Its IUPAC name is S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate.

Molecular Properties

Compound NameS-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate
PubChem CID87566996
Molecular FormulaC26H31FN4O3S
Molecular Weight498.62 g/mol
Exact Mass498.21
IUPAC NameS-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate
SMILESCC(=O)SC1CCN(C(C(=O)C2CC2)c2ccccc2F)C/C1=C\c1ccn(CC(=O)N(C)C)n1
InChIInChI=1S/C26H31FN4O3S/c1-17(32)35-23-11-12-30(25(26(34)18-8-9-18)21-6-4-5-7-22(21)27)15-19(23)14-20-10-13-31(28-20)16-24(33)29(2)3/h4-7,10,13-14,18,23,25H,8-9,11-12,15-16H2,1-3H3/b19-14+
InChIKeyXBPULMLUBZQLDL-XMHGGMMESA-N
XLogP3.57
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate?
The IUPAC name of S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate (CID 87566996) is S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate.
What is the SMILES notation for S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate?
The canonical SMILES for S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate is CC(=O)SC1CCN(C(C(=O)C2CC2)c2ccccc2F)C/C1=C\c1ccn(CC(=O)N(C)C)n1.
What is the InChIKey of S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate?
The InChIKey is XBPULMLUBZQLDL-XMHGGMMESA-N. The full InChI is InChI=1S/C26H31FN4O3S/c1-17(32)35-23-11-12-30(25(26(34)18-8-9-18)21-6-4-5-7-22(21)27)15-19(23)14-20-10-13-31(28-20)16-24(33)29(2)3/h4-7,10,13-14,18,23,25H,8-9,11-12,15-16H2,1-3H3/b19-14+.
What are the key properties of S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate?
S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate has a molecular weight of 498.62 g/mol, XLogP of 3.57, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate is sourced from PubChem (CID 87566996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).