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

C26H31FN4O3S — CID 91565881

IUPACS-[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)CC1=Cc1ccn(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
InChIKeyXBPULMLUBZQLDL-UHFFFAOYSA-N
MW498.62 g/mol
LogP3.57
Rot. Bonds8

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

S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate (PubChem CID 91565881) has the molecular formula C26H31FN4O3S and a molecular weight of 498.62 g/mol. Its IUPAC name is S-[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-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate
PubChem CID91565881
Molecular FormulaC26H31FN4O3S
Molecular Weight498.62 g/mol
Exact Mass498.21
IUPAC NameS-[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)CC1=Cc1ccn(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
InChIKeyXBPULMLUBZQLDL-UHFFFAOYSA-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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Related Compounds

1-(4-Fluorophenyl)-2-[4-(1-methyl-1H-pyrazole-3-carbonyl)-piperazin-1-yl]ethanone
CID 24811854
1-(4-Benzoyl-2-methylpiperazin-1-yl)-2-[4-(1-methylpyrazol-3-yl)phenyl]ethane-1,2-dione
CID 24994458
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-phenyl-2-thiomorpholin-4-ylacetamide
CID 51099889
1-[4-(Cyclopropanecarbonyl)piperazin-1-yl]-2-(3-phenylpyrazol-1-yl)ethanone
CID 56787271
N-[2-(4-fluorophenyl)-1-(1-methylpyrazol-3-yl)ethyl]-N-methyl-3-sulfanylpropanamide
CID 177681417
1-[(1S,2R,4R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[4-(1-methylpyrazol-3-yl)phenyl]ethane-1,2-dione
CID 24995388
N-(1-{1-[(2-fluorophenyl)acetyl]-4-piperidinyl}-2-phenylethyl)-N,1-dimethyl-1H-pyrazole-3-carboxamide
CID 45169855
3-[2-(2,6-difluorophenyl)ethyl]-1-[(3-methyl-1H-pyrazol-1-yl)acetyl]piperidine
CID 45214471
1-(4-fluorophenyl)-N,N-dimethyl-2-oxo-2-[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]ethanamine
CID 50959282
2-(3-fluorophenyl)-1-[(5-methyl-1H-pyrazol-1-yl)acetyl]piperidine
CID 70722745
(3R)-1-methyl-8-[2-(5-methylpyrazol-1-yl)acetyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
CID 97187138
2-(Dimethylamino)-1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(2-fluorophenyl)ethyl]piperidin-1-yl]ethanone
CID 126463670

Frequently Asked Questions

What is the IUPAC name of S-[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-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate (CID 91565881) is S-[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-[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-[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)CC1=Cc1ccn(CC(=O)N(C)C)n1.
What is the InChIKey of S-[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-UHFFFAOYSA-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.
What are the key properties of S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate?
S-[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-[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 91565881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).