2-[4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]piperazin-1-yl]-N-propan-2-ylacetamide

C19H27FN4O3S — CID 55376747

IUPAC2-[4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]piperazin-1-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN1CCN(C(=O)CSCC(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C19H27FN4O3S/c1-14(2)21-17(25)11-23-7-9-24(10-8-23)19(27)13-28-12-18(26)22-16-5-3-15(20)4-6-16/h3-6,14H,7-13H2,1-2H3,(H,21,25)(H,22,26)
InChIKeyIGOSGVZOGWMGHB-UHFFFAOYSA-N
MW410.52 g/mol
LogP1.17
Rot. Bonds8

About 2-[4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]piperazin-1-yl]-N-propan-2-ylacetamide

2-[4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]piperazin-1-yl]-N-propan-2-ylacetamide (PubChem CID 55376747) has the molecular formula C19H27FN4O3S and a molecular weight of 410.52 g/mol. Its IUPAC name is 2-[4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]piperazin-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]piperazin-1-yl]-N-propan-2-ylacetamide
PubChem CID55376747
Molecular FormulaC19H27FN4O3S
Molecular Weight410.52 g/mol
Exact Mass410.18
IUPAC Name2-[4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]piperazin-1-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN1CCN(C(=O)CSCC(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C19H27FN4O3S/c1-14(2)21-17(25)11-23-7-9-24(10-8-23)19(27)13-28-12-18(26)22-16-5-3-15(20)4-6-16/h3-6,14H,7-13H2,1-2H3,(H,21,25)(H,22,26)
InChIKeyIGOSGVZOGWMGHB-UHFFFAOYSA-N
XLogP1.17
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-fluorophenyl)-2-(2-oxo-2-piperazin-1-ylethyl)sulfanylacetamide
CID 39161773
(2R)-N-(4-fluorophenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]propanamide
CID 8774104
N-(4-fluorophenyl)-2-[4-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]acetamide
CID 8719254
2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-propan-2-ylpropanamide
CID 166605704
2-[4-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 27849834
2-[2-(4-ethyl-1,4-diazepan-1-yl)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 56786191
2-[4-[2-(2,6-dimethylanilino)acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 78822996
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-propan-2-ylacetamide
CID 1439429
N-(4-fluorophenyl)-2-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]sulfanylacetamide
CID 9254916
N-(4-fluorophenyl)-2-[4-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]piperazin-1-yl]acetamide
CID 27850319
N-(4-fluorophenyl)-2-[2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]sulfanylacetamide
CID 55956049
2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 43057701

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]piperazin-1-yl]-N-propan-2-ylacetamide (CID 55376747) is 2-[4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]piperazin-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]piperazin-1-yl]-N-propan-2-ylacetamide is CC(C)NC(=O)CN1CCN(C(=O)CSCC(=O)Nc2ccc(F)cc2)CC1.
What is the InChIKey of 2-[4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The InChIKey is IGOSGVZOGWMGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN4O3S/c1-14(2)21-17(25)11-23-7-9-24(10-8-23)19(27)13-28-12-18(26)22-16-5-3-15(20)4-6-16/h3-6,14H,7-13H2,1-2H3,(H,21,25)(H,22,26).
What are the key properties of 2-[4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]piperazin-1-yl]-N-propan-2-ylacetamide?
2-[4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]piperazin-1-yl]-N-propan-2-ylacetamide has a molecular weight of 410.52 g/mol, XLogP of 1.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]piperazin-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 55376747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).