N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide

C27H26FN3O3S3 — CID 44960416

IUPACN-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
SMILESO=C(Nc1sc2c(c1-c1nc3ccccc3s1)CCCC2)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H26FN3O3S3/c28-18-9-11-19(12-10-18)37(33,34)31-15-13-17(14-16-31)25(32)30-27-24(20-5-1-3-7-22(20)35-27)26-29-21-6-2-4-8-23(21)36-26/h2,4,6,8-12,17H,1,3,5,7,13-16H2,(H,30,32)
InChIKeyMZNBJCKWVUTLCO-UHFFFAOYSA-N
MW555.72 g/mol
LogP6.08
Rot. Bonds5

About N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide

N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 44960416) has the molecular formula C27H26FN3O3S3 and a molecular weight of 555.72 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
PubChem CID44960416
Molecular FormulaC27H26FN3O3S3
Molecular Weight555.72 g/mol
Exact Mass555.11
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
SMILESO=C(Nc1sc2c(c1-c1nc3ccccc3s1)CCCC2)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H26FN3O3S3/c28-18-9-11-19(12-10-18)37(33,34)31-15-13-17(14-16-31)25(32)30-27-24(20-5-1-3-7-22(20)35-27)26-29-21-6-2-4-8-23(21)36-26/h2,4,6,8-12,17H,1,3,5,7,13-16H2,(H,30,32)
InChIKeyMZNBJCKWVUTLCO-UHFFFAOYSA-N
XLogP6.08
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.72
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2421576
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 16826134
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(4-fluorophenyl)sulfonylamino]benzamide
CID 121040865
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 23879097
N-[3-(1,3-benzothiazol-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2-(4-fluorophenyl)sulfanylacetamide
CID 57383564
N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 3598605
4-(azepan-1-ylsulfonyl)-N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide
CID 4179005
4-(azepan-1-ylsulfonyl)-N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide
CID 3395062
N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-piperidin-1-ylsulfonylbenzamide;hydrochloride
CID 44973663
N-(1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 16831825
N-(4-fluoro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 16831616
N-[(6S)-3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-fluorophenyl)acetamide
CID 41099900

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide (CID 44960416) is N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide is O=C(Nc1sc2c(c1-c1nc3ccccc3s1)CCCC2)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is MZNBJCKWVUTLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O3S3/c28-18-9-11-19(12-10-18)37(33,34)31-15-13-17(14-16-31)25(32)30-27-24(20-5-1-3-7-22(20)35-27)26-29-21-6-2-4-8-23(21)36-26/h2,4,6,8-12,17H,1,3,5,7,13-16H2,(H,30,32).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide?
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 555.72 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 44960416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).