[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

C22H24N2O4S — CID 8751879

IUPAC[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cc(OC)c1OC
InChIInChI=1S/C22H24N2O4S/c1-26-17-12-15(13-18(27-2)20(17)28-3)22(25)24-10-8-14(9-11-24)21-23-16-6-4-5-7-19(16)29-21/h4-7,12-14H,8-11H2,1-3H3
InChIKeyDMEBOGOXDHGOLN-UHFFFAOYSA-N
MW412.51 g/mol
LogP4.34
Rot. Bonds5

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

[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 8751879) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID8751879
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cc(OC)c1OC
InChIInChI=1S/C22H24N2O4S/c1-26-17-12-15(13-18(27-2)20(17)28-3)22(25)24-10-8-14(9-11-24)21-23-16-6-4-5-7-19(16)29-21/h4-7,12-14H,8-11H2,1-3H3
InChIKeyDMEBOGOXDHGOLN-UHFFFAOYSA-N
XLogP4.34
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1,3-benzodioxole-5-carboxamide
CID 1090025
(6aS)-3-[5-[4-(1,3-benzothiazol-2-yl)phenoxy]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 45028355
3,4,5-trimethoxy-N-[(1S,5R)-9-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 156012542
N-[(1S,5R)-9-[(4-chloro-1,3-benzothiazol-2-yl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3,4,5-trimethoxybenzamide
CID 156019227
N-[2-(1,3-benzothiazol-2-yl)phenyl]-3,4-dimethoxybenzamide
CID 1086033
N-[4-(1,3-benzothiazol-2-yl)benzyl]-3-methoxybenzamide
CID 979776
N-[4-(1,3-benzothiazol-2-yl)benzyl]-4-methoxybenzamide
CID 979778
N-[4-(1,3-benzothiazol-2-yl)benzyl]-3,4,5-trimethoxybenzamide
CID 979779
1,3-Benzothiazol-2-ylmethyl 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 2510911
N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3,5-dimethoxybenzamide
CID 3161492
3,5-dimethoxy-N-[3-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-oxobutan-2-yl]benzamide
CID 3975584
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7294786

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 8751879) is [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cc(OC)c1OC.
What is the InChIKey of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is DMEBOGOXDHGOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-26-17-12-15(13-18(27-2)20(17)28-3)22(25)24-10-8-14(9-11-24)21-23-16-6-4-5-7-19(16)29-21/h4-7,12-14H,8-11H2,1-3H3.
What are the key properties of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 412.51 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 8751879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).