5-chloro-N-[1-[2-hydroxy-3-(4-methylphenoxy)propyl]piperidin-4-yl]-1,3-benzothiazole-2-carboxamide

C23H26ClN3O3S — CID 163879377

IUPAC5-chloro-N-[1-[2-hydroxy-3-(4-methylphenoxy)propyl]piperidin-4-yl]-1,3-benzothiazole-2-carboxamide
SMILESCc1ccc(OCC(O)CN2CCC(NC(=O)c3nc4cc(Cl)ccc4s3)CC2)cc1
InChIInChI=1S/C23H26ClN3O3S/c1-15-2-5-19(6-3-15)30-14-18(28)13-27-10-8-17(9-11-27)25-22(29)23-26-20-12-16(24)4-7-21(20)31-23/h2-7,12,17-18,28H,8-11,13-14H2,1H3,(H,25,29)
InChIKeyZPRPNKUEIJOVIW-UHFFFAOYSA-N
MW460.00 g/mol
LogP3.89
Rot. Bonds7

About 5-chloro-N-[1-[2-hydroxy-3-(4-methylphenoxy)propyl]piperidin-4-yl]-1,3-benzothiazole-2-carboxamide

5-chloro-N-[1-[2-hydroxy-3-(4-methylphenoxy)propyl]piperidin-4-yl]-1,3-benzothiazole-2-carboxamide (PubChem CID 163879377) has the molecular formula C23H26ClN3O3S and a molecular weight of 460.00 g/mol. Its IUPAC name is 5-chloro-N-[1-[2-hydroxy-3-(4-methylphenoxy)propyl]piperidin-4-yl]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[1-[2-hydroxy-3-(4-methylphenoxy)propyl]piperidin-4-yl]-1,3-benzothiazole-2-carboxamide
PubChem CID163879377
Molecular FormulaC23H26ClN3O3S
Molecular Weight460.00 g/mol
Exact Mass459.14
IUPAC Name5-chloro-N-[1-[2-hydroxy-3-(4-methylphenoxy)propyl]piperidin-4-yl]-1,3-benzothiazole-2-carboxamide
SMILESCc1ccc(OCC(O)CN2CCC(NC(=O)c3nc4cc(Cl)ccc4s3)CC2)cc1
InChIInChI=1S/C23H26ClN3O3S/c1-15-2-5-19(6-3-15)30-14-18(28)13-27-10-8-17(9-11-27)25-22(29)23-26-20-12-16(24)4-7-21(20)31-23/h2-7,12,17-18,28H,8-11,13-14H2,1H3,(H,25,29)
InChIKeyZPRPNKUEIJOVIW-UHFFFAOYSA-N
XLogP3.89
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.00
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-hydroxypropoxy]benzonitrile
CID 55470957
1-(4-chlorophenyl)-3-[[1-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperidin-4-yl]amino]pyrrolidin-2-one
CID 21060627
1-[1-[2-hydroxy-3-(4-methylphenoxy)propyl]piperidin-4-yl]-3-phenylurea
CID 86831832
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide
CID 10053477
methyl 2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetate
CID 58648534
1-(4-chlorophenyl)-3-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]pyrrolidin-2-one
CID 11156314
N-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-4-phenylbenzamide
CID 91352526
N-[4-(4-chlorophenoxy)phenyl]-N-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]formamide
CID 87824917
N-(1-adamantyl)-2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide
CID 69220958
N-cyclopropyl-2-[4-[2-hydroxy-3-(4-phenylphenoxy)propyl]piperazin-1-yl]propanamide
CID 43039511
(2R)-1-[[1-[(2S)-3-(3-chloro-4-methylphenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(4-methylphenoxy)propan-2-ol;(2S)-1-[[1-[(2S)-3-(3-chloro-4-methylphenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(4-methylphenoxy)propan-2-ol;(2R)-1-[[1-[(2R)-3-(3-chloro-4-methylphenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(4-methylphenoxy)propan-2-ol;(2S)-1-[[1-[(2R)-3-(3-chloro-4-methylphenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(4-methylphenoxy)propan-2-ol;(2R)-1-[[1-[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(4-methylphenoxy)propan-2-ol;(2S)-1-[[1-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(3-methylphenoxy)propan-2-ol
CID 158244600
1-(4-methylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 3145443

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-[2-hydroxy-3-(4-methylphenoxy)propyl]piperidin-4-yl]-1,3-benzothiazole-2-carboxamide?
The IUPAC name of 5-chloro-N-[1-[2-hydroxy-3-(4-methylphenoxy)propyl]piperidin-4-yl]-1,3-benzothiazole-2-carboxamide (CID 163879377) is 5-chloro-N-[1-[2-hydroxy-3-(4-methylphenoxy)propyl]piperidin-4-yl]-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[1-[2-hydroxy-3-(4-methylphenoxy)propyl]piperidin-4-yl]-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for 5-chloro-N-[1-[2-hydroxy-3-(4-methylphenoxy)propyl]piperidin-4-yl]-1,3-benzothiazole-2-carboxamide is Cc1ccc(OCC(O)CN2CCC(NC(=O)c3nc4cc(Cl)ccc4s3)CC2)cc1.
What is the InChIKey of 5-chloro-N-[1-[2-hydroxy-3-(4-methylphenoxy)propyl]piperidin-4-yl]-1,3-benzothiazole-2-carboxamide?
The InChIKey is ZPRPNKUEIJOVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O3S/c1-15-2-5-19(6-3-15)30-14-18(28)13-27-10-8-17(9-11-27)25-22(29)23-26-20-12-16(24)4-7-21(20)31-23/h2-7,12,17-18,28H,8-11,13-14H2,1H3,(H,25,29).
What are the key properties of 5-chloro-N-[1-[2-hydroxy-3-(4-methylphenoxy)propyl]piperidin-4-yl]-1,3-benzothiazole-2-carboxamide?
5-chloro-N-[1-[2-hydroxy-3-(4-methylphenoxy)propyl]piperidin-4-yl]-1,3-benzothiazole-2-carboxamide has a molecular weight of 460.00 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-[2-hydroxy-3-(4-methylphenoxy)propyl]piperidin-4-yl]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 163879377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).