[4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]-[4-hydroxy-4-(4-hydroxycyclohexyl)piperidin-1-yl]methanone

C25H29N3O3S2 — CID 146582836

IUPAC[4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]-[4-hydroxy-4-(4-hydroxycyclohexyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(NSc2cccc3scnc23)cc1)N1CCC(O)(C2CCC(O)CC2)CC1
InChIInChI=1S/C25H29N3O3S2/c29-20-10-6-18(7-11-20)25(31)12-14-28(15-13-25)24(30)17-4-8-19(9-5-17)27-33-22-3-1-2-21-23(22)26-16-32-21/h1-5,8-9,16,18,20,27,29,31H,6-7,10-15H2
InChIKeyBJNBLWJNODUNMS-UHFFFAOYSA-N
MW483.66 g/mol
LogP4.93
Rot. Bonds5

About [4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]-[4-hydroxy-4-(4-hydroxycyclohexyl)piperidin-1-yl]methanone

[4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]-[4-hydroxy-4-(4-hydroxycyclohexyl)piperidin-1-yl]methanone (PubChem CID 146582836) has the molecular formula C25H29N3O3S2 and a molecular weight of 483.66 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]-[4-hydroxy-4-(4-hydroxycyclohexyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]-[4-hydroxy-4-(4-hydroxycyclohexyl)piperidin-1-yl]methanone
PubChem CID146582836
Molecular FormulaC25H29N3O3S2
Molecular Weight483.66 g/mol
Exact Mass483.17
IUPAC Name[4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]-[4-hydroxy-4-(4-hydroxycyclohexyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(NSc2cccc3scnc23)cc1)N1CCC(O)(C2CCC(O)CC2)CC1
InChIInChI=1S/C25H29N3O3S2/c29-20-10-6-18(7-11-20)25(31)12-14-28(15-13-25)24(30)17-4-8-19(9-5-17)27-33-22-3-1-2-21-23(22)26-16-32-21/h1-5,8-9,16,18,20,27,29,31H,6-7,10-15H2
InChIKeyBJNBLWJNODUNMS-UHFFFAOYSA-N
XLogP4.93
TPSA85.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.66
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]-[4-hydroxy-4-(4-hydroxycyclohexyl)piperidin-1-yl]methanone with MolForge

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Related Compounds

(4-cyclopropyl-4-hydroxypiperidin-1-yl)-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 146582794
[4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]-[4-hydroxy-4-(1,2-thiazol-5-yl)piperidin-1-yl]methanone
CID 144699982
[4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]-[4-fluoro-4-[(1-methylcyclopropyl)methyl]piperidin-1-yl]methanone
CID 178004074
[4-[(Z)-3-amino-2-ethanimidoylbut-2-enyl]-4-hydroxypiperidin-1-yl]-[4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]methanone
CID 144700060
[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(6-fluoro-1,3-benzothiazol-4-yl)sulfanylamino]phenyl]methanone
CID 144699568
[7-(1,3-benzothiazol-4-ylsulfanylamino)-1,3-benzothiazol-4-yl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone
CID 144699607
[4-(1,2,3-benzothiadiazol-4-ylsulfanylamino)phenyl]-[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone
CID 146582761
[4-[(2,2-difluorocyclopropyl)methyl]-4-hydroxypiperidin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 146582572
[4-hydroxy-4-(2-hydroxyethyl)piperidin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 146582870
[4-(3,3-difluoropropyl)-4-hydroxypiperidin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 146582732
[4-(pyridine-4-carbonyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 134545155
piperazin-1-yl-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 129042953

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]-[4-hydroxy-4-(4-hydroxycyclohexyl)piperidin-1-yl]methanone?
The IUPAC name of [4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]-[4-hydroxy-4-(4-hydroxycyclohexyl)piperidin-1-yl]methanone (CID 146582836) is [4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]-[4-hydroxy-4-(4-hydroxycyclohexyl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]-[4-hydroxy-4-(4-hydroxycyclohexyl)piperidin-1-yl]methanone?
The canonical SMILES for [4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]-[4-hydroxy-4-(4-hydroxycyclohexyl)piperidin-1-yl]methanone is O=C(c1ccc(NSc2cccc3scnc23)cc1)N1CCC(O)(C2CCC(O)CC2)CC1.
What is the InChIKey of [4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]-[4-hydroxy-4-(4-hydroxycyclohexyl)piperidin-1-yl]methanone?
The InChIKey is BJNBLWJNODUNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S2/c29-20-10-6-18(7-11-20)25(31)12-14-28(15-13-25)24(30)17-4-8-19(9-5-17)27-33-22-3-1-2-21-23(22)26-16-32-21/h1-5,8-9,16,18,20,27,29,31H,6-7,10-15H2.
What are the key properties of [4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]-[4-hydroxy-4-(4-hydroxycyclohexyl)piperidin-1-yl]methanone?
[4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]-[4-hydroxy-4-(4-hydroxycyclohexyl)piperidin-1-yl]methanone has a molecular weight of 483.66 g/mol, XLogP of 4.93, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]-[4-hydroxy-4-(4-hydroxycyclohexyl)piperidin-1-yl]methanone is sourced from PubChem (CID 146582836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).