(4-carbamimidoyl-2-fluorophenyl) 2-(4-benzamidopiperidin-1-yl)-1,3-benzothiazole-6-carboxylate

C27H24FN5O3S — CID 155681191

IUPAC(4-carbamimidoyl-2-fluorophenyl) 2-(4-benzamidopiperidin-1-yl)-1,3-benzothiazole-6-carboxylate
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc3nc(N4CCC(NC(=O)c5ccccc5)CC4)sc3c2)c(F)c1
InChIInChI=1S/C27H24FN5O3S/c28-20-14-17(24(29)30)7-9-22(20)36-26(35)18-6-8-21-23(15-18)37-27(32-21)33-12-10-19(11-13-33)31-25(34)16-4-2-1-3-5-16/h1-9,14-15,19H,10-13H2,(H3,29,30)(H,31,34)
InChIKeyBBIOJFKWSBVMHI-UHFFFAOYSA-N
MW517.59 g/mol
LogP4.34
Rot. Bonds6

About (4-carbamimidoyl-2-fluorophenyl) 2-(4-benzamidopiperidin-1-yl)-1,3-benzothiazole-6-carboxylate

(4-carbamimidoyl-2-fluorophenyl) 2-(4-benzamidopiperidin-1-yl)-1,3-benzothiazole-6-carboxylate (PubChem CID 155681191) has the molecular formula C27H24FN5O3S and a molecular weight of 517.59 g/mol. Its IUPAC name is (4-carbamimidoyl-2-fluorophenyl) 2-(4-benzamidopiperidin-1-yl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name(4-carbamimidoyl-2-fluorophenyl) 2-(4-benzamidopiperidin-1-yl)-1,3-benzothiazole-6-carboxylate
PubChem CID155681191
Molecular FormulaC27H24FN5O3S
Molecular Weight517.59 g/mol
Exact Mass517.16
IUPAC Name(4-carbamimidoyl-2-fluorophenyl) 2-(4-benzamidopiperidin-1-yl)-1,3-benzothiazole-6-carboxylate
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc3nc(N4CCC(NC(=O)c5ccccc5)CC4)sc3c2)c(F)c1
InChIInChI=1S/C27H24FN5O3S/c28-20-14-17(24(29)30)7-9-22(20)36-26(35)18-6-8-21-23(15-18)37-27(32-21)33-12-10-19(11-13-33)31-25(34)16-4-2-1-3-5-16/h1-9,14-15,19H,10-13H2,(H3,29,30)(H,31,34)
InChIKeyBBIOJFKWSBVMHI-UHFFFAOYSA-N
XLogP4.34
TPSA121.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.59
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-N-[4-[[[6-(2-morpholin-4-ylethoxy)-1,3-benzothiazol-2-yl]amino]methyl]phenyl]benzamide
CID 137659452
US11447480, Example 75
CID 148146186
US11447480, Example 76
CID 148471057
US11447480, Example 56
CID 149141449
US11447480, Example 85
CID 149348759
US11447480, Example 77
CID 151963491
[4-(3-Methoxyphenyl)-1-piperazinyl]-[2-(1-piperidinyl)-1,3-benzothiazol-6-yl]methanone
CID 5308427
N-[(2-ethoxyphenyl)methyl]-2-(4-methylpiperidin-1-yl)-1,3-benzothiazole-6-carboxamide
CID 16011389
N-{3-[4-(4-Methoxyphenyl)piperazin-1-YL]propyl}-2-(piperidin-1-YL)-1,3-benzothiazole-6-carboxamide
CID 16011623
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-methylpiperidin-1-yl)-1,3-benzothiazole-6-carboxamide
CID 16011659
6-{[4-(3-Methoxyphenyl)piperazin-1-yl]carbonyl}-2-(4-methylpiperidin-1-yl)-1,3-benzothiazole
CID 16011665
(4-(4-Methoxyphenyl)piperazin-1-yl)(2-(4-methylpiperidin-1-yl)benzo[d]thiazol-6-yl)methanone
CID 16011689

Frequently Asked Questions

What is the IUPAC name of (4-carbamimidoyl-2-fluorophenyl) 2-(4-benzamidopiperidin-1-yl)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of (4-carbamimidoyl-2-fluorophenyl) 2-(4-benzamidopiperidin-1-yl)-1,3-benzothiazole-6-carboxylate (CID 155681191) is (4-carbamimidoyl-2-fluorophenyl) 2-(4-benzamidopiperidin-1-yl)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for (4-carbamimidoyl-2-fluorophenyl) 2-(4-benzamidopiperidin-1-yl)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for (4-carbamimidoyl-2-fluorophenyl) 2-(4-benzamidopiperidin-1-yl)-1,3-benzothiazole-6-carboxylate is [H]/N=C(\N)c1ccc(OC(=O)c2ccc3nc(N4CCC(NC(=O)c5ccccc5)CC4)sc3c2)c(F)c1.
What is the InChIKey of (4-carbamimidoyl-2-fluorophenyl) 2-(4-benzamidopiperidin-1-yl)-1,3-benzothiazole-6-carboxylate?
The InChIKey is BBIOJFKWSBVMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O3S/c28-20-14-17(24(29)30)7-9-22(20)36-26(35)18-6-8-21-23(15-18)37-27(32-21)33-12-10-19(11-13-33)31-25(34)16-4-2-1-3-5-16/h1-9,14-15,19H,10-13H2,(H3,29,30)(H,31,34).
What are the key properties of (4-carbamimidoyl-2-fluorophenyl) 2-(4-benzamidopiperidin-1-yl)-1,3-benzothiazole-6-carboxylate?
(4-carbamimidoyl-2-fluorophenyl) 2-(4-benzamidopiperidin-1-yl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 517.59 g/mol, XLogP of 4.34, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamimidoyl-2-fluorophenyl) 2-(4-benzamidopiperidin-1-yl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 155681191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).