N-[2-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]ethyl]-1,2-benzoxazole-3-carboxamide

C22H21FN4O2S — CID 11743091

IUPACN-[2-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]ethyl]-1,2-benzoxazole-3-carboxamide
SMILESO=C(NCCN1CCN(c2csc3cc(F)ccc23)CC1)c1noc2ccccc12
InChIInChI=1S/C22H21FN4O2S/c23-15-5-6-16-18(14-30-20(16)13-15)27-11-9-26(10-12-27)8-7-24-22(28)21-17-3-1-2-4-19(17)29-25-21/h1-6,13-14H,7-12H2,(H,24,28)
InChIKeyCUAXKVLQJDIYRA-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.73
Rot. Bonds5

About N-[2-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]ethyl]-1,2-benzoxazole-3-carboxamide

N-[2-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]ethyl]-1,2-benzoxazole-3-carboxamide (PubChem CID 11743091) has the molecular formula C22H21FN4O2S and a molecular weight of 424.50 g/mol. Its IUPAC name is N-[2-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]ethyl]-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]ethyl]-1,2-benzoxazole-3-carboxamide
PubChem CID11743091
Molecular FormulaC22H21FN4O2S
Molecular Weight424.50 g/mol
Exact Mass424.14
IUPAC NameN-[2-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]ethyl]-1,2-benzoxazole-3-carboxamide
SMILESO=C(NCCN1CCN(c2csc3cc(F)ccc23)CC1)c1noc2ccccc12
InChIInChI=1S/C22H21FN4O2S/c23-15-5-6-16-18(14-30-20(16)13-15)27-11-9-26(10-12-27)8-7-24-22(28)21-17-3-1-2-4-19(17)29-25-21/h1-6,13-14H,7-12H2,(H,24,28)
InChIKeyCUAXKVLQJDIYRA-UHFFFAOYSA-N
XLogP3.73
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Benzo[d]isoxazole-3-carboxylic acid {4-[4-(6-fluoro-benzo[b]thiophen-3-yl)-piperazin-1-yl]-butyl}-methyl-amide
CID 9981993
(3S,6R)-4-[5-(4-fluorophenyl)isoxazole-3-carbonyl]-3-isobutyl-6-(5-methyl-2-thienyl)piperazin-2-one
CID 60141675
(3S,6R)-4-[5-(4-fluorophenyl)isoxazole-3-carbonyl]-3-isobutyl-6-(2-thienyl)piperazin-2-one
CID 68158201
(3S,6S)-4-[5-(4-fluorophenyl)isoxazole-3-carbonyl]-3-isobutyl-6-(3-thienyl)piperazin-2-one
CID 68158560
N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-N-methyl-1,2-benzothiazole-3-carboxamide
CID 10253984
N-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-N-methyl-1,2-benzothiazole-3-carboxamide
CID 10433258
(3S,6R)-4-[5-(4-fluorophenyl)isoxazole-3-carbonyl]-3-isobutyl-6-(3-methyl-2-thienyl)piperazin-2-one
CID 76314383
2-[2-[4-(6-Fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-4,6,7,8-tetrahydrothieno[3,2-b]azepin-5-one
CID 9909670
3-{[4-(Thiophene-2-carbonyl)piperazin-1-YL]methyl}-1,2-benzoxazole
CID 20972226
N-[2-(2-methylpiperidin-1-yl)ethyl]-4,5-dihydrothieno[2,3-g][1,2]benzoxazole-3-carboxamide
CID 45481572
N-[(4-fluorophenyl)methyl]-5-[1-(thiophene-2-carbonyl)piperidin-3-yl]-1,2-oxazole-3-carboxamide
CID 46943755
N-(4-fluorophenyl)-4,5-dihydrothieno[2,3-g][1,2]benzisoxazole-3-carboxamide
CID 20943496

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]ethyl]-1,2-benzoxazole-3-carboxamide?
The IUPAC name of N-[2-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]ethyl]-1,2-benzoxazole-3-carboxamide (CID 11743091) is N-[2-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]ethyl]-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for N-[2-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]ethyl]-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for N-[2-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]ethyl]-1,2-benzoxazole-3-carboxamide is O=C(NCCN1CCN(c2csc3cc(F)ccc23)CC1)c1noc2ccccc12.
What is the InChIKey of N-[2-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]ethyl]-1,2-benzoxazole-3-carboxamide?
The InChIKey is CUAXKVLQJDIYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2S/c23-15-5-6-16-18(14-30-20(16)13-15)27-11-9-26(10-12-27)8-7-24-22(28)21-17-3-1-2-4-19(17)29-25-21/h1-6,13-14H,7-12H2,(H,24,28).
What are the key properties of N-[2-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]ethyl]-1,2-benzoxazole-3-carboxamide?
N-[2-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]ethyl]-1,2-benzoxazole-3-carboxamide has a molecular weight of 424.50 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]ethyl]-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 11743091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).