[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methanone

C21H19ClN2O2S — CID 55413465

IUPAC[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methanone
SMILESO=C(C1Cc2cc(Cl)ccc2O1)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C21H19ClN2O2S/c22-15-5-6-17-14(11-15)12-18(26-17)21(25)24-9-7-13(8-10-24)20-23-16-3-1-2-4-19(16)27-20/h1-6,11,13,18H,7-10,12H2
InChIKeyUNJZAXBDZZKCRQ-UHFFFAOYSA-N
MW398.92 g/mol
LogP4.66
Rot. Bonds2

About [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methanone

[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methanone (PubChem CID 55413465) has the molecular formula C21H19ClN2O2S and a molecular weight of 398.92 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methanone
PubChem CID55413465
Molecular FormulaC21H19ClN2O2S
Molecular Weight398.92 g/mol
Exact Mass398.09
IUPAC Name[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methanone
SMILESO=C(C1Cc2cc(Cl)ccc2O1)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C21H19ClN2O2S/c22-15-5-6-17-14(11-15)12-18(26-17)21(25)24-9-7-13(8-10-24)20-23-16-3-1-2-4-19(16)27-20/h1-6,11,13,18H,7-10,12H2
InChIKeyUNJZAXBDZZKCRQ-UHFFFAOYSA-N
XLogP4.66
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.92
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-2-yl)methanone
CID 18090174
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(2R)-2,3-dihydro-1-benzofuran-2-yl]methanone
CID 26002541
(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-thiomorpholin-4-ylmethanone
CID 56813512
[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(2S)-2,3-dihydro-1-benzofuran-2-yl]methanone
CID 9461678
1,3-benzothiazol-2-ylmethyl (2S)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate
CID 40765303
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 120796954
N-[1-(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-4-yl]-N-methylmethanesulfonamide
CID 48734265
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride
CID 120797425
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 16857461
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]methanone
CID 125134561
(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 55455781
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,6-difluorophenyl)methanone
CID 1430879

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methanone?
The IUPAC name of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methanone (CID 55413465) is [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methanone.
What is the SMILES notation for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methanone?
The canonical SMILES for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methanone is O=C(C1Cc2cc(Cl)ccc2O1)N1CCC(c2nc3ccccc3s2)CC1.
What is the InChIKey of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methanone?
The InChIKey is UNJZAXBDZZKCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O2S/c22-15-5-6-17-14(11-15)12-18(26-17)21(25)24-9-7-13(8-10-24)20-23-16-3-1-2-4-19(16)27-20/h1-6,11,13,18H,7-10,12H2.
What are the key properties of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methanone?
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methanone has a molecular weight of 398.92 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 55413465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).