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

C25H29FN4O3S — CID 23138489

IUPACS-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-[2-(methylamino)-2-oxoethyl]pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate
SMILESCNC(=O)Cn1ccc(/C=C2/CN(C(C(=O)C3CC3)c3ccccc3F)CCC2SC(C)=O)n1
InChIInChI=1S/C25H29FN4O3S/c1-16(31)34-22-10-11-29(14-18(22)13-19-9-12-30(28-19)15-23(32)27-2)24(25(33)17-7-8-17)20-5-3-4-6-21(20)26/h3-6,9,12-13,17,22,24H,7-8,10-11,14-15H2,1-2H3,(H,27,32)/b18-13-
InChIKeyUFGUVRQQKIKJCV-AQTBWJFISA-N
MW484.60 g/mol
LogP3.23
Rot. Bonds8

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

S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-[2-(methylamino)-2-oxoethyl]pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate (PubChem CID 23138489) has the molecular formula C25H29FN4O3S and a molecular weight of 484.60 g/mol. Its IUPAC name is S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-[2-(methylamino)-2-oxoethyl]pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate.

Molecular Properties

Compound NameS-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-[2-(methylamino)-2-oxoethyl]pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate
PubChem CID23138489
Molecular FormulaC25H29FN4O3S
Molecular Weight484.60 g/mol
Exact Mass484.19
IUPAC NameS-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-[2-(methylamino)-2-oxoethyl]pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate
SMILESCNC(=O)Cn1ccc(/C=C2/CN(C(C(=O)C3CC3)c3ccccc3F)CCC2SC(C)=O)n1
InChIInChI=1S/C25H29FN4O3S/c1-16(31)34-22-10-11-29(14-18(22)13-19-9-12-30(28-19)15-23(32)27-2)24(25(33)17-7-8-17)20-5-3-4-6-21(20)26/h3-6,9,12-13,17,22,24H,7-8,10-11,14-15H2,1-2H3,(H,27,32)/b18-13-
InChIKeyUFGUVRQQKIKJCV-AQTBWJFISA-N
XLogP3.23
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 53.23
H-Bond Donors ≤ 51
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-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-[2-(methylamino)-2-oxoethyl]pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate?
The IUPAC name of S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-[2-(methylamino)-2-oxoethyl]pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate (CID 23138489) is S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-[2-(methylamino)-2-oxoethyl]pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate.
What is the SMILES notation for S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-[2-(methylamino)-2-oxoethyl]pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate?
The canonical SMILES for S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-[2-(methylamino)-2-oxoethyl]pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate is CNC(=O)Cn1ccc(/C=C2/CN(C(C(=O)C3CC3)c3ccccc3F)CCC2SC(C)=O)n1.
What is the InChIKey of S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-[2-(methylamino)-2-oxoethyl]pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate?
The InChIKey is UFGUVRQQKIKJCV-AQTBWJFISA-N. The full InChI is InChI=1S/C25H29FN4O3S/c1-16(31)34-22-10-11-29(14-18(22)13-19-9-12-30(28-19)15-23(32)27-2)24(25(33)17-7-8-17)20-5-3-4-6-21(20)26/h3-6,9,12-13,17,22,24H,7-8,10-11,14-15H2,1-2H3,(H,27,32)/b18-13-.
What are the key properties of S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-[2-(methylamino)-2-oxoethyl]pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate?
S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-[2-(methylamino)-2-oxoethyl]pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate has a molecular weight of 484.60 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-[2-(methylamino)-2-oxoethyl]pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate is sourced from PubChem (CID 23138489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).