2-fluoro-4-methylsulfonyl-N-[(2-piperidin-4-yl-1,3-thiazol-4-yl)methyl]aniline;propan-2-yl formate

C20H28FN3O4S2 — CID 174600617

IUPAC2-fluoro-4-methylsulfonyl-N-[(2-piperidin-4-yl-1,3-thiazol-4-yl)methyl]aniline;propan-2-yl formate
SMILESCC(C)OC=O.CS(=O)(=O)c1ccc(NCc2csc(C3CCNCC3)n2)c(F)c1
InChIInChI=1S/C16H20FN3O2S2.C4H8O2/c1-24(21,22)13-2-3-15(14(17)8-13)19-9-12-10-23-16(20-12)11-4-6-18-7-5-11;1-4(2)6-3-5/h2-3,8,10-11,18-19H,4-7,9H2,1H3;3-4H,1-2H3
InChIKeyUVFXAWSVVFGZMM-UHFFFAOYSA-N
MW457.59 g/mol
LogP3.33
Rot. Bonds7

About 2-fluoro-4-methylsulfonyl-N-[(2-piperidin-4-yl-1,3-thiazol-4-yl)methyl]aniline;propan-2-yl formate

2-fluoro-4-methylsulfonyl-N-[(2-piperidin-4-yl-1,3-thiazol-4-yl)methyl]aniline;propan-2-yl formate (PubChem CID 174600617) has the molecular formula C20H28FN3O4S2 and a molecular weight of 457.59 g/mol. Its IUPAC name is 2-fluoro-4-methylsulfonyl-N-[(2-piperidin-4-yl-1,3-thiazol-4-yl)methyl]aniline;propan-2-yl formate.

Molecular Properties

Compound Name2-fluoro-4-methylsulfonyl-N-[(2-piperidin-4-yl-1,3-thiazol-4-yl)methyl]aniline;propan-2-yl formate
PubChem CID174600617
Molecular FormulaC20H28FN3O4S2
Molecular Weight457.59 g/mol
Exact Mass457.15
IUPAC Name2-fluoro-4-methylsulfonyl-N-[(2-piperidin-4-yl-1,3-thiazol-4-yl)methyl]aniline;propan-2-yl formate
SMILESCC(C)OC=O.CS(=O)(=O)c1ccc(NCc2csc(C3CCNCC3)n2)c(F)c1
InChIInChI=1S/C16H20FN3O2S2.C4H8O2/c1-24(21,22)13-2-3-15(14(17)8-13)19-9-12-10-23-16(20-12)11-4-6-18-7-5-11;1-4(2)6-3-5/h2-3,8,10-11,18-19H,4-7,9H2,1H3;3-4H,1-2H3
InChIKeyUVFXAWSVVFGZMM-UHFFFAOYSA-N
XLogP3.33
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.59
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl formate;4-methylsulfonyl-N-[(2-piperidin-4-yl-1,3-thiazol-4-yl)methyl]aniline
CID 174585485
4-[(3-methyl-4-methylsulfonylphenoxy)methyl]-2-piperidin-4-yl-1,3-thiazole
CID 71081703
4-[(2-fluoro-4-methylsulfanylphenoxy)methyl]-2-piperidin-4-yl-1,3-thiazole
CID 134241368
4-chloro-N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
CID 110728005
tert-butyl formate;1-(2-piperidin-4-yl-1,3-thiazol-4-yl)ethanol
CID 174750957
(2-piperidin-4-yl-1,3-thiazol-4-yl)methanamine
CID 82670559
3-(2-fluoro-4-methylsulfonylanilino)-1-piperidin-4-ylpyrrolidin-2-one
CID 67469697
N-[[2-[1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazol-4-yl]methyl]cyclopropanecarboxamide
CID 71830229
tert-butyl 4-[4-[(2-acetamido-4-methylsulfonylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 66911119
propan-2-yl 4-[2-[(3S)-1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidin-3-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate
CID 25066320
N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-1-methoxypropan-2-amine
CID 115625486
N-[(2-cyclobutyl-1,3-thiazol-4-yl)methyl]-1-(4-fluorophenyl)methanamine
CID 97178754

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-methylsulfonyl-N-[(2-piperidin-4-yl-1,3-thiazol-4-yl)methyl]aniline;propan-2-yl formate?
The IUPAC name of 2-fluoro-4-methylsulfonyl-N-[(2-piperidin-4-yl-1,3-thiazol-4-yl)methyl]aniline;propan-2-yl formate (CID 174600617) is 2-fluoro-4-methylsulfonyl-N-[(2-piperidin-4-yl-1,3-thiazol-4-yl)methyl]aniline;propan-2-yl formate.
What is the SMILES notation for 2-fluoro-4-methylsulfonyl-N-[(2-piperidin-4-yl-1,3-thiazol-4-yl)methyl]aniline;propan-2-yl formate?
The canonical SMILES for 2-fluoro-4-methylsulfonyl-N-[(2-piperidin-4-yl-1,3-thiazol-4-yl)methyl]aniline;propan-2-yl formate is CC(C)OC=O.CS(=O)(=O)c1ccc(NCc2csc(C3CCNCC3)n2)c(F)c1.
What is the InChIKey of 2-fluoro-4-methylsulfonyl-N-[(2-piperidin-4-yl-1,3-thiazol-4-yl)methyl]aniline;propan-2-yl formate?
The InChIKey is UVFXAWSVVFGZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O2S2.C4H8O2/c1-24(21,22)13-2-3-15(14(17)8-13)19-9-12-10-23-16(20-12)11-4-6-18-7-5-11;1-4(2)6-3-5/h2-3,8,10-11,18-19H,4-7,9H2,1H3;3-4H,1-2H3.
What are the key properties of 2-fluoro-4-methylsulfonyl-N-[(2-piperidin-4-yl-1,3-thiazol-4-yl)methyl]aniline;propan-2-yl formate?
2-fluoro-4-methylsulfonyl-N-[(2-piperidin-4-yl-1,3-thiazol-4-yl)methyl]aniline;propan-2-yl formate has a molecular weight of 457.59 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-methylsulfonyl-N-[(2-piperidin-4-yl-1,3-thiazol-4-yl)methyl]aniline;propan-2-yl formate is sourced from PubChem (CID 174600617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).