1,3-benzothiazol-6-yl-[4-(6-fluoro-2-phenylbenzimidazol-1-yl)piperidin-1-yl]methanone

C26H21FN4OS — CID 24720543

IUPAC1,3-benzothiazol-6-yl-[4-(6-fluoro-2-phenylbenzimidazol-1-yl)piperidin-1-yl]methanone
SMILESO=C(c1ccc2ncsc2c1)N1CCC(n2c(-c3ccccc3)nc3ccc(F)cc32)CC1
InChIInChI=1S/C26H21FN4OS/c27-19-7-9-21-23(15-19)31(25(29-21)17-4-2-1-3-5-17)20-10-12-30(13-11-20)26(32)18-6-8-22-24(14-18)33-16-28-22/h1-9,14-16,20H,10-13H2
InChIKeyITQMSHTWIUWQTA-UHFFFAOYSA-N
MW456.55 g/mol
LogP5.93
Rot. Bonds3

About 1,3-benzothiazol-6-yl-[4-(6-fluoro-2-phenylbenzimidazol-1-yl)piperidin-1-yl]methanone

1,3-benzothiazol-6-yl-[4-(6-fluoro-2-phenylbenzimidazol-1-yl)piperidin-1-yl]methanone (PubChem CID 24720543) has the molecular formula C26H21FN4OS and a molecular weight of 456.55 g/mol. Its IUPAC name is 1,3-benzothiazol-6-yl-[4-(6-fluoro-2-phenylbenzimidazol-1-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzothiazol-6-yl-[4-(6-fluoro-2-phenylbenzimidazol-1-yl)piperidin-1-yl]methanone
PubChem CID24720543
Molecular FormulaC26H21FN4OS
Molecular Weight456.55 g/mol
Exact Mass456.14
IUPAC Name1,3-benzothiazol-6-yl-[4-(6-fluoro-2-phenylbenzimidazol-1-yl)piperidin-1-yl]methanone
SMILESO=C(c1ccc2ncsc2c1)N1CCC(n2c(-c3ccccc3)nc3ccc(F)cc32)CC1
InChIInChI=1S/C26H21FN4OS/c27-19-7-9-21-23(15-19)31(25(29-21)17-4-2-1-3-5-17)20-10-12-30(13-11-20)26(32)18-6-8-22-24(14-18)33-16-28-22/h1-9,14-16,20H,10-13H2
InChIKeyITQMSHTWIUWQTA-UHFFFAOYSA-N
XLogP5.93
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluorophenyl)-N-(3-piperidin-1-ylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 16018309
2-(4-fluorophenyl)-N-[3-(2-methylpiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 16018313
N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 16018572
N~7~-[3-(1-azepanyl)propyl]-2-phenylimidazo[2,1-b][1,3]benzothiazole-7-carboxamide
CID 16018540
2-(benzo[b]thiophen-2-yl)-N,N-diisopentyl-3-(3-(piperidin-1-yl)propyl)-3H-benzo[d]imidazole-5-carboxamide
CID 44432963
1-(4-Fluorophenyl)-5-({3-[4-(1,3-thiazol-2-ylcarbonyl)piperazin-1-yl]azetidin-1-yl}carbonyl)-1H-benzimidazole
CID 59625986
4-(6-amino-2-chloropurin-9-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
CID 134211652
4-(6-amino-2-chloropurin-9-yl)-N-[6-(2-amino-2-oxoethyl)-1,3-benzothiazol-2-yl]cyclohexane-1-carboxamide
CID 134214733
2-[[4-(6-Amino-2-chloropurin-9-yl)cyclohexanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide
CID 134214785
Ethyl 4-{[(2-phenylimidazo[2,1-b][1,3]benzothiazol-7-yl)carbonyl]amino}piperidine-1-carboxylate
CID 3236504
[2-(1-Piperidinyl)-1,3-benzothiazol-6-yl]-[4-(2-pyridinyl)-1-piperazinyl]methanone
CID 5308255
(4-(Benzo[d]thiazol-2-yl)piperazin-1-yl)(benzo[d]thiazol-6-yl)methanone
CID 7096387

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-6-yl-[4-(6-fluoro-2-phenylbenzimidazol-1-yl)piperidin-1-yl]methanone?
The IUPAC name of 1,3-benzothiazol-6-yl-[4-(6-fluoro-2-phenylbenzimidazol-1-yl)piperidin-1-yl]methanone (CID 24720543) is 1,3-benzothiazol-6-yl-[4-(6-fluoro-2-phenylbenzimidazol-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzothiazol-6-yl-[4-(6-fluoro-2-phenylbenzimidazol-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for 1,3-benzothiazol-6-yl-[4-(6-fluoro-2-phenylbenzimidazol-1-yl)piperidin-1-yl]methanone is O=C(c1ccc2ncsc2c1)N1CCC(n2c(-c3ccccc3)nc3ccc(F)cc32)CC1.
What is the InChIKey of 1,3-benzothiazol-6-yl-[4-(6-fluoro-2-phenylbenzimidazol-1-yl)piperidin-1-yl]methanone?
The InChIKey is ITQMSHTWIUWQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4OS/c27-19-7-9-21-23(15-19)31(25(29-21)17-4-2-1-3-5-17)20-10-12-30(13-11-20)26(32)18-6-8-22-24(14-18)33-16-28-22/h1-9,14-16,20H,10-13H2.
What are the key properties of 1,3-benzothiazol-6-yl-[4-(6-fluoro-2-phenylbenzimidazol-1-yl)piperidin-1-yl]methanone?
1,3-benzothiazol-6-yl-[4-(6-fluoro-2-phenylbenzimidazol-1-yl)piperidin-1-yl]methanone has a molecular weight of 456.55 g/mol, XLogP of 5.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-6-yl-[4-(6-fluoro-2-phenylbenzimidazol-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 24720543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).