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

C25H33F3N6O3S — CID 53322666

IUPAC1-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
SMILESCCNC(=O)Nc1sc2cccnc2c1C(=O)N1CCN(C2CCN(C(=O)C(C)(C)C(F)(F)F)CC2)CC1
InChIInChI=1S/C25H33F3N6O3S/c1-4-29-23(37)31-20-18(19-17(38-20)6-5-9-30-19)21(35)33-14-12-32(13-15-33)16-7-10-34(11-8-16)22(36)24(2,3)25(26,27)28/h5-6,9,16H,4,7-8,10-15H2,1-3H3,(H2,29,31,37)
InChIKeyFAPSKAQRIVEKBW-UHFFFAOYSA-N
MW554.64 g/mol
LogP3.78
Rot. Bonds5

About 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

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 (PubChem CID 53322666) has the molecular formula C25H33F3N6O3S and a molecular weight of 554.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID53322666
Molecular FormulaC25H33F3N6O3S
Molecular Weight554.64 g/mol
Exact Mass554.23
IUPAC Name1-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
SMILESCCNC(=O)Nc1sc2cccnc2c1C(=O)N1CCN(C2CCN(C(=O)C(C)(C)C(F)(F)F)CC2)CC1
InChIInChI=1S/C25H33F3N6O3S/c1-4-29-23(37)31-20-18(19-17(38-20)6-5-9-30-19)21(35)33-14-12-32(13-15-33)16-7-10-34(11-8-16)22(36)24(2,3)25(26,27)28/h5-6,9,16H,4,7-8,10-15H2,1-3H3,(H2,29,31,37)
InChIKeyFAPSKAQRIVEKBW-UHFFFAOYSA-N
XLogP3.78
TPSA97.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.64
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-fluoro-2-methylpropan-2-yl) 4-[4-[2-(ethylcarbamoylamino)thieno[2,3-c]pyridine-3-carbonyl]piperazin-1-yl]piperidine-1-carboxylate
CID 46175098
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-(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-(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-(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
[4-(ethylamino)piperidin-1-yl]-quinolin-8-ylmethanone
CID 62851096
1-ethyl-3-[3-[4-(2-methyl-1,3-dioxo-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-pyridin-2-ylthiophen-2-yl]urea
CID 59373380
[4-(ethylaminomethyl)piperidin-1-yl]-quinolin-8-ylmethanone
CID 119646450
3-amino-1-[1-[2-(methylcarbamoylamino)thieno[2,3-b]pyridine-3-carbonyl]piperidin-4-yl]-N-propan-2-ylpiperidine-3-carboxamide
CID 143727208
(4-tert-butylpiperidin-1-yl)-[2-(ethylamino)-3-pyridinyl]methanone
CID 62181639

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCNC(=O)Nc1sc2cccnc2c1C(=O)N1CCN(C2CCN(C(=O)C(C)(C)C(F)(F)F)CC2)CC1.
What is the InChIKey of 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?
The InChIKey is FAPSKAQRIVEKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N6O3S/c1-4-29-23(37)31-20-18(19-17(38-20)6-5-9-30-19)21(35)33-14-12-32(13-15-33)16-7-10-34(11-8-16)22(36)24(2,3)25(26,27)28/h5-6,9,16H,4,7-8,10-15H2,1-3H3,(H2,29,31,37).
What are the key properties of 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?
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 has a molecular weight of 554.64 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53322666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).