[4-[(Z)-3-amino-2-ethanimidoylbut-2-enyl]-4-hydroxypiperidin-1-yl]-[4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]methanone

C25H29N5O2S2 — CID 144700060

IUPAC[4-[(Z)-3-amino-2-ethanimidoylbut-2-enyl]-4-hydroxypiperidin-1-yl]-[4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]methanone
SMILES[H]/N=C(C)/C(CC1(O)CCN(C(=O)c2ccc(NSc3cccc4scnc34)cc2)CC1)=C(/C)N
InChIInChI=1S/C25H29N5O2S2/c1-16(26)20(17(2)27)14-25(32)10-12-30(13-11-25)24(31)18-6-8-19(9-7-18)29-34-22-5-3-4-21-23(22)28-15-33-21/h3-9,15,26,29,32H,10-14,27H2,1-2H3/b20-17-,26-16+
InChIKeyDDWRDPKTMMJDMR-RPOFDSDSSA-N
MW495.67 g/mol
LogP5.05
Rot. Bonds7

About [4-[(Z)-3-amino-2-ethanimidoylbut-2-enyl]-4-hydroxypiperidin-1-yl]-[4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]methanone

[4-[(Z)-3-amino-2-ethanimidoylbut-2-enyl]-4-hydroxypiperidin-1-yl]-[4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]methanone (PubChem CID 144700060) has the molecular formula C25H29N5O2S2 and a molecular weight of 495.67 g/mol. Its IUPAC name is [4-[(Z)-3-amino-2-ethanimidoylbut-2-enyl]-4-hydroxypiperidin-1-yl]-[4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]methanone.

Molecular Properties

Compound Name[4-[(Z)-3-amino-2-ethanimidoylbut-2-enyl]-4-hydroxypiperidin-1-yl]-[4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]methanone
PubChem CID144700060
Molecular FormulaC25H29N5O2S2
Molecular Weight495.67 g/mol
Exact Mass495.18
IUPAC Name[4-[(Z)-3-amino-2-ethanimidoylbut-2-enyl]-4-hydroxypiperidin-1-yl]-[4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]methanone
SMILES[H]/N=C(C)/C(CC1(O)CCN(C(=O)c2ccc(NSc3cccc4scnc34)cc2)CC1)=C(/C)N
InChIInChI=1S/C25H29N5O2S2/c1-16(26)20(17(2)27)14-25(32)10-12-30(13-11-25)24(31)18-6-8-19(9-7-18)29-34-22-5-3-4-21-23(22)28-15-33-21/h3-9,15,26,29,32H,10-14,27H2,1-2H3/b20-17-,26-16+
InChIKeyDDWRDPKTMMJDMR-RPOFDSDSSA-N
XLogP5.05
TPSA115.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.67
LogP ≤ 55.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]-[4-fluoro-4-[(1-methylcyclopropyl)methyl]piperidin-1-yl]methanone
CID 178004074
[4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]-[4-hydroxy-4-(4-hydroxycyclohexyl)piperidin-1-yl]methanone
CID 146582836
[4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]-[4-hydroxy-4-(1,2-thiazol-5-yl)piperidin-1-yl]methanone
CID 144699982
[7-(1,3-benzothiazol-4-ylsulfanylamino)-1,3-benzothiazol-4-yl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone
CID 144699607
[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-[(2,2-difluorocyclopropyl)methyl]-4-hydroxypiperidin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 146582572
(4-cyclopropyl-4-hydroxypiperidin-1-yl)-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 146582794
[4-(4,4-difluorobutyl)-4-hydroxypiperidin-1-yl]-[4-(quinoxalin-5-ylsulfanylamino)phenyl]methanone
CID 146582631
[4-(1,3-benzothiazol-4-yloxyamino)phenyl]-[4-hydroxy-4-(3,3,3-trifluoro-2-methylpropyl)piperidin-1-yl]methanone
CID 144699641
[4-(1,2,3-benzothiadiazol-4-ylsulfanylamino)phenyl]-[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone
CID 146582761
[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(6-fluoro-1,3-benzothiazol-4-yl)sulfanylamino]phenyl]methanone
CID 144699568

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-3-amino-2-ethanimidoylbut-2-enyl]-4-hydroxypiperidin-1-yl]-[4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]methanone?
The IUPAC name of [4-[(Z)-3-amino-2-ethanimidoylbut-2-enyl]-4-hydroxypiperidin-1-yl]-[4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]methanone (CID 144700060) is [4-[(Z)-3-amino-2-ethanimidoylbut-2-enyl]-4-hydroxypiperidin-1-yl]-[4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]methanone.
What is the SMILES notation for [4-[(Z)-3-amino-2-ethanimidoylbut-2-enyl]-4-hydroxypiperidin-1-yl]-[4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]methanone?
The canonical SMILES for [4-[(Z)-3-amino-2-ethanimidoylbut-2-enyl]-4-hydroxypiperidin-1-yl]-[4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]methanone is [H]/N=C(C)/C(CC1(O)CCN(C(=O)c2ccc(NSc3cccc4scnc34)cc2)CC1)=C(/C)N.
What is the InChIKey of [4-[(Z)-3-amino-2-ethanimidoylbut-2-enyl]-4-hydroxypiperidin-1-yl]-[4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]methanone?
The InChIKey is DDWRDPKTMMJDMR-RPOFDSDSSA-N. The full InChI is InChI=1S/C25H29N5O2S2/c1-16(26)20(17(2)27)14-25(32)10-12-30(13-11-25)24(31)18-6-8-19(9-7-18)29-34-22-5-3-4-21-23(22)28-15-33-21/h3-9,15,26,29,32H,10-14,27H2,1-2H3/b20-17-,26-16+.
What are the key properties of [4-[(Z)-3-amino-2-ethanimidoylbut-2-enyl]-4-hydroxypiperidin-1-yl]-[4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]methanone?
[4-[(Z)-3-amino-2-ethanimidoylbut-2-enyl]-4-hydroxypiperidin-1-yl]-[4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]methanone has a molecular weight of 495.67 g/mol, XLogP of 5.05, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-3-amino-2-ethanimidoylbut-2-enyl]-4-hydroxypiperidin-1-yl]-[4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]methanone is sourced from PubChem (CID 144700060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).