[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-cyclopentyloxy-3-methoxyphenyl)methanone

C25H28N2O3S — CID 52652087

IUPAC[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-cyclopentyloxy-3-methoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)ccc1OC1CCCC1
InChIInChI=1S/C25H28N2O3S/c1-29-22-16-18(10-11-21(22)30-19-6-2-3-7-19)25(28)27-14-12-17(13-15-27)24-26-20-8-4-5-9-23(20)31-24/h4-5,8-11,16-17,19H,2-3,6-7,12-15H2,1H3
InChIKeyVTAOAPDQHLOFPQ-UHFFFAOYSA-N
MW436.58 g/mol
LogP5.65
Rot. Bonds5

About [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-cyclopentyloxy-3-methoxyphenyl)methanone

[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-cyclopentyloxy-3-methoxyphenyl)methanone (PubChem CID 52652087) has the molecular formula C25H28N2O3S and a molecular weight of 436.58 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-cyclopentyloxy-3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-cyclopentyloxy-3-methoxyphenyl)methanone
PubChem CID52652087
Molecular FormulaC25H28N2O3S
Molecular Weight436.58 g/mol
Exact Mass436.18
IUPAC Name[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-cyclopentyloxy-3-methoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)ccc1OC1CCCC1
InChIInChI=1S/C25H28N2O3S/c1-29-22-16-18(10-11-21(22)30-19-6-2-3-7-19)25(28)27-14-12-17(13-15-27)24-26-20-8-4-5-9-23(20)31-24/h4-5,8-11,16-17,19H,2-3,6-7,12-15H2,1H3
InChIKeyVTAOAPDQHLOFPQ-UHFFFAOYSA-N
XLogP5.65
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.58
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methoxy-4-propoxyphenyl)methanone
CID 9218701
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methoxy-4-propoxyphenyl)methanone
CID 9234332
3H-benzimidazol-5-yl-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 21007825
(4-cyclopentyloxy-3-methoxyphenyl)-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]methanone
CID 56535689
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-iodophenyl)methanone
CID 25485731
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromophenyl)methanone
CID 8751869
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 9218722
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone
CID 21007836
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 9218663
1-(4-cyclopentyloxy-3-methoxybenzoyl)-N-pyridin-2-ylpiperidine-4-carboxamide
CID 55808317
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone
CID 27782534
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-ethoxyphenyl)methanone
CID 1430211

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-cyclopentyloxy-3-methoxyphenyl)methanone?
The IUPAC name of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-cyclopentyloxy-3-methoxyphenyl)methanone (CID 52652087) is [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-cyclopentyloxy-3-methoxyphenyl)methanone.
What is the SMILES notation for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-cyclopentyloxy-3-methoxyphenyl)methanone?
The canonical SMILES for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-cyclopentyloxy-3-methoxyphenyl)methanone is COc1cc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)ccc1OC1CCCC1.
What is the InChIKey of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-cyclopentyloxy-3-methoxyphenyl)methanone?
The InChIKey is VTAOAPDQHLOFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3S/c1-29-22-16-18(10-11-21(22)30-19-6-2-3-7-19)25(28)27-14-12-17(13-15-27)24-26-20-8-4-5-9-23(20)31-24/h4-5,8-11,16-17,19H,2-3,6-7,12-15H2,1H3.
What are the key properties of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-cyclopentyloxy-3-methoxyphenyl)methanone?
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-cyclopentyloxy-3-methoxyphenyl)methanone has a molecular weight of 436.58 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-cyclopentyloxy-3-methoxyphenyl)methanone is sourced from PubChem (CID 52652087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).