1-ethyl-3-[3-[4-[1-(3,3,3-trifluoro-2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]thieno[2,3-c]pyridin-2-yl]urea

C25H33F3N6O3S — CID 53322942

IUPAC1-ethyl-3-[3-[4-[1-(3,3,3-trifluoro-2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]thieno[2,3-c]pyridin-2-yl]urea
SMILESCCNC(=O)Nc1sc2cnccc2c1C(=O)N1CCN(C2CCN(C(=O)C(C)(C)C(F)(F)F)CC2)CC1
InChIInChI=1S/C25H33F3N6O3S/c1-4-30-23(37)31-20-19(17-5-8-29-15-18(17)38-20)21(35)33-13-11-32(12-14-33)16-6-9-34(10-7-16)22(36)24(2,3)25(26,27)28/h5,8,15-16H,4,6-7,9-14H2,1-3H3,(H2,30,31,37)
InChIKeyMZSNSYOWBBNNTI-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[2,3-c]pyridin-2-yl]urea

1-ethyl-3-[3-[4-[1-(3,3,3-trifluoro-2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]thieno[2,3-c]pyridin-2-yl]urea (PubChem CID 53322942) 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[2,3-c]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[2,3-c]pyridin-2-yl]urea
PubChem CID53322942
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[2,3-c]pyridin-2-yl]urea
SMILESCCNC(=O)Nc1sc2cnccc2c1C(=O)N1CCN(C2CCN(C(=O)C(C)(C)C(F)(F)F)CC2)CC1
InChIInChI=1S/C25H33F3N6O3S/c1-4-30-23(37)31-20-19(17-5-8-29-15-18(17)38-20)21(35)33-13-11-32(12-14-33)16-6-9-34(10-7-16)22(36)24(2,3)25(26,27)28/h5,8,15-16H,4,6-7,9-14H2,1-3H3,(H2,30,31,37)
InChIKeyMZSNSYOWBBNNTI-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

Analyze 1-ethyl-3-[3-[4-[1-(3,3,3-trifluoro-2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]thieno[2,3-c]pyridin-2-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-Methyl-2-pyridin-2-yl-1,2,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-ol
CID 660442
1-Ethyl-3-[3-[4-[1-(3,3,3-trifluoro-2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]thieno[3,2-c]pyridin-2-yl]urea
CID 53317444
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-Ethyl-3-[3-[4-[1-(3,3,3-trifluoro-2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea
CID 53324006
4-Butan-2-yl-11-(2,3,5-trifluoropyridine-4-carbonyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
CID 132461803
3-[(3,4-difluorophenyl)methyl]-1-methyl-2,4-dioxo-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 10343287
3-[(3,4-difluorophenyl)methyl]-1-methyl-2-oxo-N-(pyridin-4-ylmethyl)-4H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 11743311
6-fluoro-2,4-dimethyl-N-[(3R)-3-[4-[pyridin-3-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
CID 15942078
3-[5-(3-Fluorophenyl)thiophen-2-yl]-1-methyl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]urea
CID 20829916
11-Methyl-4-[2-[4-[4-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 22464785
6-Pyridin-4-yl-1'-(3,3,3-trifluoropropanoyl)spiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,4'-piperidine]-4-one
CID 66743503
6-fluoro-2,4-dimethyl-N-[3-[4-[pyridin-3-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
CID 68775139

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[2,3-c]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[2,3-c]pyridin-2-yl]urea (CID 53322942) is 1-ethyl-3-[3-[4-[1-(3,3,3-trifluoro-2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]thieno[2,3-c]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[2,3-c]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[2,3-c]pyridin-2-yl]urea is CCNC(=O)Nc1sc2cnccc2c1C(=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[2,3-c]pyridin-2-yl]urea?
The InChIKey is MZSNSYOWBBNNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N6O3S/c1-4-30-23(37)31-20-19(17-5-8-29-15-18(17)38-20)21(35)33-13-11-32(12-14-33)16-6-9-34(10-7-16)22(36)24(2,3)25(26,27)28/h5,8,15-16H,4,6-7,9-14H2,1-3H3,(H2,30,31,37).
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[2,3-c]pyridin-2-yl]urea?
1-ethyl-3-[3-[4-[1-(3,3,3-trifluoro-2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]thieno[2,3-c]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[2,3-c]pyridin-2-yl]urea is sourced from PubChem (CID 53322942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).