[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(2,2-difluoropropyl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone

C31H33F2N5O3S — CID 167565090

IUPAC[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(2,2-difluoropropyl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone
SMILESCC(F)(F)CN1CCN(C(=O)c2cc(C(=O)N3CCCCC3)c3cc(OCc4nc5ccccc5s4)ccc3n2)CC1
InChIInChI=1S/C31H33F2N5O3S/c1-31(32,33)20-36-13-15-38(16-14-36)30(40)26-18-23(29(39)37-11-5-2-6-12-37)22-17-21(9-10-24(22)34-26)41-19-28-35-25-7-3-4-8-27(25)42-28/h3-4,7-10,17-18H,2,5-6,11-16,19-20H2,1H3
InChIKeyCHJRSCJMYSSWBZ-UHFFFAOYSA-N
MW593.70 g/mol
LogP5.46
Rot. Bonds7

About [6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(2,2-difluoropropyl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone

[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(2,2-difluoropropyl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone (PubChem CID 167565090) has the molecular formula C31H33F2N5O3S and a molecular weight of 593.70 g/mol. Its IUPAC name is [6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(2,2-difluoropropyl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(2,2-difluoropropyl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone
PubChem CID167565090
Molecular FormulaC31H33F2N5O3S
Molecular Weight593.70 g/mol
Exact Mass593.23
IUPAC Name[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(2,2-difluoropropyl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone
SMILESCC(F)(F)CN1CCN(C(=O)c2cc(C(=O)N3CCCCC3)c3cc(OCc4nc5ccccc5s4)ccc3n2)CC1
InChIInChI=1S/C31H33F2N5O3S/c1-31(32,33)20-36-13-15-38(16-14-36)30(40)26-18-23(29(39)37-11-5-2-6-12-37)22-17-21(9-10-24(22)34-26)41-19-28-35-25-7-3-4-8-27(25)42-28/h3-4,7-10,17-18H,2,5-6,11-16,19-20H2,1H3
InChIKeyCHJRSCJMYSSWBZ-UHFFFAOYSA-N
XLogP5.46
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.70
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(2,2-difluoropropyl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone 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

[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone
CID 164830110
[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-imidazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone
CID 155343644
1-[2-acetyl-6-(1,3-benzothiazol-2-ylmethoxy)quinolin-4-yl]ethanone
CID 155355496
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(2-methylquinolin-4-yl)methanone
CID 9166165
ethyl 6-[(4-chlorophenyl)methoxy]-4-(piperidine-1-carbonyl)quinoline-2-carboxylate
CID 155343635
1-[7-(1,3-benzothiazol-2-ylmethoxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 139802843
4-(1,3-benzothiazol-2-ylmethoxy)-6-fluoroquinoline-2-carboxylic acid
CID 11233526
2-[5-(1,3-benzothiazol-2-ylmethoxy)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]acetic acid
CID 18914627
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 9238002
2-(1,3-benzothiazol-2-ylmethoxy)-1-(4-benzoylpiperazin-1-yl)ethanone
CID 18112451
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 9238489
1-[6-[(4-fluoro-2-nitrophenyl)methoxy]-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-phenylpiperidine-4-carbonitrile
CID 164830143

Frequently Asked Questions

What is the IUPAC name of [6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(2,2-difluoropropyl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone?
The IUPAC name of [6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(2,2-difluoropropyl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone (CID 167565090) is [6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(2,2-difluoropropyl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(2,2-difluoropropyl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(2,2-difluoropropyl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone is CC(F)(F)CN1CCN(C(=O)c2cc(C(=O)N3CCCCC3)c3cc(OCc4nc5ccccc5s4)ccc3n2)CC1.
What is the InChIKey of [6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(2,2-difluoropropyl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone?
The InChIKey is CHJRSCJMYSSWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2N5O3S/c1-31(32,33)20-36-13-15-38(16-14-36)30(40)26-18-23(29(39)37-11-5-2-6-12-37)22-17-21(9-10-24(22)34-26)41-19-28-35-25-7-3-4-8-27(25)42-28/h3-4,7-10,17-18H,2,5-6,11-16,19-20H2,1H3.
What are the key properties of [6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(2,2-difluoropropyl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone?
[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(2,2-difluoropropyl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone has a molecular weight of 593.70 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(2,2-difluoropropyl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 167565090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).