5-methylsulfanyl-4-[2-(4-piperidin-1-ylsulfonylanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide

C20H23N5O2S4 — CID 18537172

IUPAC5-methylsulfanyl-4-[2-(4-piperidin-1-ylsulfonylanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2csc(Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)n2)c(SC)s1
InChIInChI=1S/C20H23N5O2S4/c1-28-19-15(11-17(30-19)18(21)22)16-12-29-20(24-16)23-13-5-7-14(8-6-13)31(26,27)25-9-3-2-4-10-25/h5-8,11-12H,2-4,9-10H2,1H3,(H3,21,22)(H,23,24)
InChIKeyZCTRSENMOSCAEH-UHFFFAOYSA-N
MW493.71 g/mol
LogP4.80
Rot. Bonds7

About 5-methylsulfanyl-4-[2-(4-piperidin-1-ylsulfonylanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide

5-methylsulfanyl-4-[2-(4-piperidin-1-ylsulfonylanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide (PubChem CID 18537172) has the molecular formula C20H23N5O2S4 and a molecular weight of 493.71 g/mol. Its IUPAC name is 5-methylsulfanyl-4-[2-(4-piperidin-1-ylsulfonylanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide.

Molecular Properties

Compound Name5-methylsulfanyl-4-[2-(4-piperidin-1-ylsulfonylanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide
PubChem CID18537172
Molecular FormulaC20H23N5O2S4
Molecular Weight493.71 g/mol
Exact Mass493.07
IUPAC Name5-methylsulfanyl-4-[2-(4-piperidin-1-ylsulfonylanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2csc(Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)n2)c(SC)s1
InChIInChI=1S/C20H23N5O2S4/c1-28-19-15(11-17(30-19)18(21)22)16-12-29-20(24-16)23-13-5-7-14(8-6-13)31(26,27)25-9-3-2-4-10-25/h5-8,11-12H,2-4,9-10H2,1H3,(H3,21,22)(H,23,24)
InChIKeyZCTRSENMOSCAEH-UHFFFAOYSA-N
XLogP4.80
TPSA112.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.71
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(4-Pyridin-3-yl-thiazol-2-ylamino)-benzenesulfonamide
CID 3120504
4-(2',4'-Dimethyl-[4,5']bithiazolyl-2-ylamino)-benzenesulfonamide
CID 1632898
4-[[4-(4-Fluorophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide
CID 973022
5-Methylsulfanyl-4-[2-(3-phenyl-propylamino)-thiazol-4-yl]-thiophene-2-carboxamidine
CID 9800468
4-[2-(2-Isopropyl-phenylamino)-thiazol-4-yl]-5-methylsulfanyl-thiophene-2-carboxamidine
CID 9800470
4-[2-(2-Fluoro-phenylamino)-thiazol-4-yl]-5-methylsulfanyl-thiophene-2-carboxamidine
CID 9950966
4-[2-(4-Dimethylamino-phenylamino)-thiazol-4-yl]-5-methylsulfanyl-thiophene-2-carboxamidine
CID 9952313
5-Methylsulfanyl-4-[2-(4-phenylamino-phenylamino)-thiazol-4-yl]-thiophene-2-carboxamidine
CID 18536789
5-Methyl-4-(2-phenylamino-thiazol-4-yl)-thiophene-2-carboxamidine
CID 18536897
4-[2-(4-Benzyl-phenylamino)-thiazol-4-yl]-5-methylsulfanyl-thiophene-2-carboxamidine
CID 18537046
4-[2-(4-Cyclohexyl-phenylamino)-thiazol-4-yl]-5-methylsulfanyl-thiophene-2-carboxamidine
CID 18537208
5-Methylsulfanyl-4-(2-phenylamino-thiazol-4-yl)-thiophene-2-carboxamidine
CID 18537308

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-4-[2-(4-piperidin-1-ylsulfonylanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide?
The IUPAC name of 5-methylsulfanyl-4-[2-(4-piperidin-1-ylsulfonylanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide (CID 18537172) is 5-methylsulfanyl-4-[2-(4-piperidin-1-ylsulfonylanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide.
What is the SMILES notation for 5-methylsulfanyl-4-[2-(4-piperidin-1-ylsulfonylanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide?
The canonical SMILES for 5-methylsulfanyl-4-[2-(4-piperidin-1-ylsulfonylanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide is [H]/N=C(\N)c1cc(-c2csc(Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)n2)c(SC)s1.
What is the InChIKey of 5-methylsulfanyl-4-[2-(4-piperidin-1-ylsulfonylanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide?
The InChIKey is ZCTRSENMOSCAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S4/c1-28-19-15(11-17(30-19)18(21)22)16-12-29-20(24-16)23-13-5-7-14(8-6-13)31(26,27)25-9-3-2-4-10-25/h5-8,11-12H,2-4,9-10H2,1H3,(H3,21,22)(H,23,24).
What are the key properties of 5-methylsulfanyl-4-[2-(4-piperidin-1-ylsulfonylanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide?
5-methylsulfanyl-4-[2-(4-piperidin-1-ylsulfonylanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide has a molecular weight of 493.71 g/mol, XLogP of 4.80, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-4-[2-(4-piperidin-1-ylsulfonylanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide is sourced from PubChem (CID 18537172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).