1-ethyl-3-[3-[4-[1-(3-fluoro-2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]-6-methyl-1-benzothiophen-2-yl]urea

C27H38FN5O3S — CID 53321344

IUPAC1-ethyl-3-[3-[4-[1-(3-fluoro-2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]-6-methyl-1-benzothiophen-2-yl]urea
SMILESCCNC(=O)Nc1sc2cc(C)ccc2c1C(=O)N1CCN(C2CCN(C(=O)C(C)(C)CF)CC2)CC1
InChIInChI=1S/C27H38FN5O3S/c1-5-29-26(36)30-23-22(20-7-6-18(2)16-21(20)37-23)24(34)32-14-12-31(13-15-32)19-8-10-33(11-9-19)25(35)27(3,4)17-28/h6-7,16,19H,5,8-15,17H2,1-4H3,(H2,29,30,36)
InChIKeyXIDJYILXOPDNER-UHFFFAOYSA-N
MW531.70 g/mol
LogP4.10
Rot. Bonds6

About 1-ethyl-3-[3-[4-[1-(3-fluoro-2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]-6-methyl-1-benzothiophen-2-yl]urea

1-ethyl-3-[3-[4-[1-(3-fluoro-2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]-6-methyl-1-benzothiophen-2-yl]urea (PubChem CID 53321344) has the molecular formula C27H38FN5O3S and a molecular weight of 531.70 g/mol. Its IUPAC name is 1-ethyl-3-[3-[4-[1-(3-fluoro-2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]-6-methyl-1-benzothiophen-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[3-[4-[1-(3-fluoro-2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]-6-methyl-1-benzothiophen-2-yl]urea
PubChem CID53321344
Molecular FormulaC27H38FN5O3S
Molecular Weight531.70 g/mol
Exact Mass531.27
IUPAC Name1-ethyl-3-[3-[4-[1-(3-fluoro-2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]-6-methyl-1-benzothiophen-2-yl]urea
SMILESCCNC(=O)Nc1sc2cc(C)ccc2c1C(=O)N1CCN(C2CCN(C(=O)C(C)(C)CF)CC2)CC1
InChIInChI=1S/C27H38FN5O3S/c1-5-29-26(36)30-23-22(20-7-6-18(2)16-21(20)37-23)24(34)32-14-12-31(13-15-32)19-8-10-33(11-9-19)25(35)27(3,4)17-28/h6-7,16,19H,5,8-15,17H2,1-4H3,(H2,29,30,36)
InChIKeyXIDJYILXOPDNER-UHFFFAOYSA-N
XLogP4.10
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.70
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-[4-[1-(3-fluoro-2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]-6-methyl-1-benzothiophen-2-yl]urea?
The IUPAC name of 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) is 1-ethyl-3-[3-[4-[1-(3-fluoro-2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]-6-methyl-1-benzothiophen-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[3-[4-[1-(3-fluoro-2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]-6-methyl-1-benzothiophen-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[3-[4-[1-(3-fluoro-2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]-6-methyl-1-benzothiophen-2-yl]urea is CCNC(=O)Nc1sc2cc(C)ccc2c1C(=O)N1CCN(C2CCN(C(=O)C(C)(C)CF)CC2)CC1.
What is the InChIKey of 1-ethyl-3-[3-[4-[1-(3-fluoro-2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]-6-methyl-1-benzothiophen-2-yl]urea?
The InChIKey is XIDJYILXOPDNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38FN5O3S/c1-5-29-26(36)30-23-22(20-7-6-18(2)16-21(20)37-23)24(34)32-14-12-31(13-15-32)19-8-10-33(11-9-19)25(35)27(3,4)17-28/h6-7,16,19H,5,8-15,17H2,1-4H3,(H2,29,30,36).
What are the key properties of 1-ethyl-3-[3-[4-[1-(3-fluoro-2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]-6-methyl-1-benzothiophen-2-yl]urea?
1-ethyl-3-[3-[4-[1-(3-fluoro-2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]-6-methyl-1-benzothiophen-2-yl]urea has a molecular weight of 531.70 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-[4-[1-(3-fluoro-2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]-6-methyl-1-benzothiophen-2-yl]urea is sourced from PubChem (CID 53321344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).