(1-fluoro-2-methylpropan-2-yl) 4-[4-[2-(ethylcarbamoylamino)thieno[2,3-c]pyridine-3-carbonyl]piperazin-1-yl]piperidine-1-carboxylate

C25H35FN6O4S — CID 46175098

IUPAC(1-fluoro-2-methylpropan-2-yl) 4-[4-[2-(ethylcarbamoylamino)thieno[2,3-c]pyridine-3-carbonyl]piperazin-1-yl]piperidine-1-carboxylate
SMILESCCNC(=O)Nc1sc2cnccc2c1C(=O)N1CCN(C2CCN(C(=O)OC(C)(C)CF)CC2)CC1
InChIInChI=1S/C25H35FN6O4S/c1-4-28-23(34)29-21-20(18-5-8-27-15-19(18)37-21)22(33)31-13-11-30(12-14-31)17-6-9-32(10-7-17)24(35)36-25(2,3)16-26/h5,8,15,17H,4,6-7,9-14,16H2,1-3H3,(H2,28,29,34)
InChIKeyGXTYHOSZILDCNO-UHFFFAOYSA-N
MW534.66 g/mol
LogP3.54
Rot. Bonds6

About (1-fluoro-2-methylpropan-2-yl) 4-[4-[2-(ethylcarbamoylamino)thieno[2,3-c]pyridine-3-carbonyl]piperazin-1-yl]piperidine-1-carboxylate

(1-fluoro-2-methylpropan-2-yl) 4-[4-[2-(ethylcarbamoylamino)thieno[2,3-c]pyridine-3-carbonyl]piperazin-1-yl]piperidine-1-carboxylate (PubChem CID 46175098) has the molecular formula C25H35FN6O4S and a molecular weight of 534.66 g/mol. Its IUPAC name is (1-fluoro-2-methylpropan-2-yl) 4-[4-[2-(ethylcarbamoylamino)thieno[2,3-c]pyridine-3-carbonyl]piperazin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(1-fluoro-2-methylpropan-2-yl) 4-[4-[2-(ethylcarbamoylamino)thieno[2,3-c]pyridine-3-carbonyl]piperazin-1-yl]piperidine-1-carboxylate
PubChem CID46175098
Molecular FormulaC25H35FN6O4S
Molecular Weight534.66 g/mol
Exact Mass534.24
IUPAC Name(1-fluoro-2-methylpropan-2-yl) 4-[4-[2-(ethylcarbamoylamino)thieno[2,3-c]pyridine-3-carbonyl]piperazin-1-yl]piperidine-1-carboxylate
SMILESCCNC(=O)Nc1sc2cnccc2c1C(=O)N1CCN(C2CCN(C(=O)OC(C)(C)CF)CC2)CC1
InChIInChI=1S/C25H35FN6O4S/c1-4-28-23(34)29-21-20(18-5-8-27-15-19(18)37-21)22(33)31-13-11-30(12-14-31)17-6-9-32(10-7-17)24(35)36-25(2,3)16-26/h5,8,15,17H,4,6-7,9-14,16H2,1-3H3,(H2,28,29,34)
InChIKeyGXTYHOSZILDCNO-UHFFFAOYSA-N
XLogP3.54
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.66
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1-fluoro-2-methylpropan-2-yl) 4-[4-[2-(ethylcarbamoylamino)thieno[2,3-c]pyridine-3-carbonyl]piperazin-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

1-ethyl-3-[3-[4-[1-(3-fluoro-2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]-6-methyl-1-benzothiophen-2-yl]urea
CID 53321344
1-ethyl-3-[3-[4-[1-(3,3,3-trifluoro-2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]thieno[3,2-b]pyridin-2-yl]urea
CID 53322666
1-[3-[4-[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]piperazine-1-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea;(Z)-but-2-enedioic acid
CID 56672906
1-ethyl-3-[3-[4-[3-(3-methoxypropyl)-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl]piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea
CID 59373556
1-ethyl-3-[3-[4-(2-methyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea
CID 24957449
1-ethyl-3-[3-[4-(3-nitrosophenyl)sulfonylpiperazine-1-carbonyl]-1-benzothiophen-2-yl]urea
CID 89213356
1-ethyl-3-[3-(4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-1-benzothiophen-2-yl]urea
CID 59312159
[3-(ethylamino)-4-pyridinyl]-(4-methoxypiperidin-1-yl)methanone
CID 105068580
1-ethyl-3-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]urea
CID 90521465
tert-butyl 4-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 51218821
tert-butyl 3-[ethylamino-(3-fluoro-4-pyridinyl)methyl]pyrrolidine-1-carboxylate
CID 107092697
ethyl 4-(4-pyridin-4-ylpiperidin-1-yl)piperidine-1-carboxylate
CID 78318993

Frequently Asked Questions

What is the IUPAC name of (1-fluoro-2-methylpropan-2-yl) 4-[4-[2-(ethylcarbamoylamino)thieno[2,3-c]pyridine-3-carbonyl]piperazin-1-yl]piperidine-1-carboxylate?
The IUPAC name of (1-fluoro-2-methylpropan-2-yl) 4-[4-[2-(ethylcarbamoylamino)thieno[2,3-c]pyridine-3-carbonyl]piperazin-1-yl]piperidine-1-carboxylate (CID 46175098) is (1-fluoro-2-methylpropan-2-yl) 4-[4-[2-(ethylcarbamoylamino)thieno[2,3-c]pyridine-3-carbonyl]piperazin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for (1-fluoro-2-methylpropan-2-yl) 4-[4-[2-(ethylcarbamoylamino)thieno[2,3-c]pyridine-3-carbonyl]piperazin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for (1-fluoro-2-methylpropan-2-yl) 4-[4-[2-(ethylcarbamoylamino)thieno[2,3-c]pyridine-3-carbonyl]piperazin-1-yl]piperidine-1-carboxylate is CCNC(=O)Nc1sc2cnccc2c1C(=O)N1CCN(C2CCN(C(=O)OC(C)(C)CF)CC2)CC1.
What is the InChIKey of (1-fluoro-2-methylpropan-2-yl) 4-[4-[2-(ethylcarbamoylamino)thieno[2,3-c]pyridine-3-carbonyl]piperazin-1-yl]piperidine-1-carboxylate?
The InChIKey is GXTYHOSZILDCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN6O4S/c1-4-28-23(34)29-21-20(18-5-8-27-15-19(18)37-21)22(33)31-13-11-30(12-14-31)17-6-9-32(10-7-17)24(35)36-25(2,3)16-26/h5,8,15,17H,4,6-7,9-14,16H2,1-3H3,(H2,28,29,34).
What are the key properties of (1-fluoro-2-methylpropan-2-yl) 4-[4-[2-(ethylcarbamoylamino)thieno[2,3-c]pyridine-3-carbonyl]piperazin-1-yl]piperidine-1-carboxylate?
(1-fluoro-2-methylpropan-2-yl) 4-[4-[2-(ethylcarbamoylamino)thieno[2,3-c]pyridine-3-carbonyl]piperazin-1-yl]piperidine-1-carboxylate has a molecular weight of 534.66 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-fluoro-2-methylpropan-2-yl) 4-[4-[2-(ethylcarbamoylamino)thieno[2,3-c]pyridine-3-carbonyl]piperazin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 46175098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).