4-(fluoromethyl)-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]pyrrolidin-2-one

C18H26FN3OS — CID 126899846

IUPAC4-(fluoromethyl)-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]pyrrolidin-2-one
SMILESO=C1CC(CF)CN1C1CCN(Cc2nc3c(s2)CCCC3)CC1
InChIInChI=1S/C18H26FN3OS/c19-10-13-9-18(23)22(11-13)14-5-7-21(8-6-14)12-17-20-15-3-1-2-4-16(15)24-17/h13-14H,1-12H2
InChIKeyOFXVYZWWMYXDOL-UHFFFAOYSA-N
MW351.49 g/mol
LogP2.80
Rot. Bonds4

About 4-(fluoromethyl)-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]pyrrolidin-2-one

4-(fluoromethyl)-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]pyrrolidin-2-one (PubChem CID 126899846) has the molecular formula C18H26FN3OS and a molecular weight of 351.49 g/mol. Its IUPAC name is 4-(fluoromethyl)-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(fluoromethyl)-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]pyrrolidin-2-one
PubChem CID126899846
Molecular FormulaC18H26FN3OS
Molecular Weight351.49 g/mol
Exact Mass351.18
IUPAC Name4-(fluoromethyl)-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]pyrrolidin-2-one
SMILESO=C1CC(CF)CN1C1CCN(Cc2nc3c(s2)CCCC3)CC1
InChIInChI=1S/C18H26FN3OS/c19-10-13-9-18(23)22(11-13)14-5-7-21(8-6-14)12-17-20-15-3-1-2-4-16(15)24-17/h13-14H,1-12H2
InChIKeyOFXVYZWWMYXDOL-UHFFFAOYSA-N
XLogP2.80
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,9-Dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
CID 70718609
(5S)-7-(cyclopropylmethyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 92472180
(5S)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 97129925
(2S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-2-(methylideneamino)-2-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)ethanone
CID 164091175
(4,4-Difluoropyrrolidin-2-yl)-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone;hydrochloride
CID 120955025
(4,4-Difluoropyrrolidin-2-yl)-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 120955026
4,4,4-trifluoro-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)butanamide
CID 122144808
2-[Methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 126795780
4-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
CID 126899728
1-[1-({4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}methyl)piperidin-4-yl]-4-(fluoromethyl)pyrrolidin-2-one
CID 126899847
4-(Fluoromethyl)-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]pyrrolidin-2-one
CID 126899896
(3aS,6aS)-4-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1-(4,4,4-trifluorobutanoyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 145935862

Frequently Asked Questions

What is the IUPAC name of 4-(fluoromethyl)-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]pyrrolidin-2-one?
The IUPAC name of 4-(fluoromethyl)-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]pyrrolidin-2-one (CID 126899846) is 4-(fluoromethyl)-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 4-(fluoromethyl)-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]pyrrolidin-2-one?
The canonical SMILES for 4-(fluoromethyl)-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]pyrrolidin-2-one is O=C1CC(CF)CN1C1CCN(Cc2nc3c(s2)CCCC3)CC1.
What is the InChIKey of 4-(fluoromethyl)-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]pyrrolidin-2-one?
The InChIKey is OFXVYZWWMYXDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN3OS/c19-10-13-9-18(23)22(11-13)14-5-7-21(8-6-14)12-17-20-15-3-1-2-4-16(15)24-17/h13-14H,1-12H2.
What are the key properties of 4-(fluoromethyl)-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]pyrrolidin-2-one?
4-(fluoromethyl)-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]pyrrolidin-2-one has a molecular weight of 351.49 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(fluoromethyl)-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 126899846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).