1-[[2-[3-[(Z)-N-(1,3-benzothiazol-2-ylamino)-C-(trifluoromethyl)carbonimidoyl]-1-ethylindol-5-yl]-1,3-thiazol-4-yl]methyl]piperidin-4-ol

C28H27F3N6OS2 — CID 162664508

IUPAC1-[[2-[3-[(Z)-N-(1,3-benzothiazol-2-ylamino)-C-(trifluoromethyl)carbonimidoyl]-1-ethylindol-5-yl]-1,3-thiazol-4-yl]methyl]piperidin-4-ol
SMILESCCn1cc(/C(=N/Nc2nc3ccccc3s2)C(F)(F)F)c2cc(-c3nc(CN4CCC(O)CC4)cs3)ccc21
InChIInChI=1S/C28H27F3N6OS2/c1-2-37-15-21(25(28(29,30)31)34-35-27-33-22-5-3-4-6-24(22)40-27)20-13-17(7-8-23(20)37)26-32-18(16-39-26)14-36-11-9-19(38)10-12-36/h3-8,13,15-16,19,38H,2,9-12,14H2,1H3,(H,33,35)/b34-25-
InChIKeyHEUKTBHROASCCI-NQUVTRGKSA-N
MW584.69 g/mol
LogP6.73
Rot. Bonds7

About 1-[[2-[3-[(Z)-N-(1,3-benzothiazol-2-ylamino)-C-(trifluoromethyl)carbonimidoyl]-1-ethylindol-5-yl]-1,3-thiazol-4-yl]methyl]piperidin-4-ol

1-[[2-[3-[(Z)-N-(1,3-benzothiazol-2-ylamino)-C-(trifluoromethyl)carbonimidoyl]-1-ethylindol-5-yl]-1,3-thiazol-4-yl]methyl]piperidin-4-ol (PubChem CID 162664508) has the molecular formula C28H27F3N6OS2 and a molecular weight of 584.69 g/mol. Its IUPAC name is 1-[[2-[3-[(Z)-N-(1,3-benzothiazol-2-ylamino)-C-(trifluoromethyl)carbonimidoyl]-1-ethylindol-5-yl]-1,3-thiazol-4-yl]methyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[[2-[3-[(Z)-N-(1,3-benzothiazol-2-ylamino)-C-(trifluoromethyl)carbonimidoyl]-1-ethylindol-5-yl]-1,3-thiazol-4-yl]methyl]piperidin-4-ol
PubChem CID162664508
Molecular FormulaC28H27F3N6OS2
Molecular Weight584.69 g/mol
Exact Mass584.16
IUPAC Name1-[[2-[3-[(Z)-N-(1,3-benzothiazol-2-ylamino)-C-(trifluoromethyl)carbonimidoyl]-1-ethylindol-5-yl]-1,3-thiazol-4-yl]methyl]piperidin-4-ol
SMILESCCn1cc(/C(=N/Nc2nc3ccccc3s2)C(F)(F)F)c2cc(-c3nc(CN4CCC(O)CC4)cs3)ccc21
InChIInChI=1S/C28H27F3N6OS2/c1-2-37-15-21(25(28(29,30)31)34-35-27-33-22-5-3-4-6-24(22)40-27)20-13-17(7-8-23(20)37)26-32-18(16-39-26)14-36-11-9-19(38)10-12-36/h3-8,13,15-16,19,38H,2,9-12,14H2,1H3,(H,33,35)/b34-25-
InChIKeyHEUKTBHROASCCI-NQUVTRGKSA-N
XLogP6.73
TPSA78.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.69
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[3-[(Z)-N-(1,3-benzothiazol-2-ylamino)-C-(trifluoromethyl)carbonimidoyl]-1-ethylindol-5-yl]-1,3-thiazol-4-yl]methyl]piperidin-4-ol?
The IUPAC name of 1-[[2-[3-[(Z)-N-(1,3-benzothiazol-2-ylamino)-C-(trifluoromethyl)carbonimidoyl]-1-ethylindol-5-yl]-1,3-thiazol-4-yl]methyl]piperidin-4-ol (CID 162664508) is 1-[[2-[3-[(Z)-N-(1,3-benzothiazol-2-ylamino)-C-(trifluoromethyl)carbonimidoyl]-1-ethylindol-5-yl]-1,3-thiazol-4-yl]methyl]piperidin-4-ol.
What is the SMILES notation for 1-[[2-[3-[(Z)-N-(1,3-benzothiazol-2-ylamino)-C-(trifluoromethyl)carbonimidoyl]-1-ethylindol-5-yl]-1,3-thiazol-4-yl]methyl]piperidin-4-ol?
The canonical SMILES for 1-[[2-[3-[(Z)-N-(1,3-benzothiazol-2-ylamino)-C-(trifluoromethyl)carbonimidoyl]-1-ethylindol-5-yl]-1,3-thiazol-4-yl]methyl]piperidin-4-ol is CCn1cc(/C(=N/Nc2nc3ccccc3s2)C(F)(F)F)c2cc(-c3nc(CN4CCC(O)CC4)cs3)ccc21.
What is the InChIKey of 1-[[2-[3-[(Z)-N-(1,3-benzothiazol-2-ylamino)-C-(trifluoromethyl)carbonimidoyl]-1-ethylindol-5-yl]-1,3-thiazol-4-yl]methyl]piperidin-4-ol?
The InChIKey is HEUKTBHROASCCI-NQUVTRGKSA-N. The full InChI is InChI=1S/C28H27F3N6OS2/c1-2-37-15-21(25(28(29,30)31)34-35-27-33-22-5-3-4-6-24(22)40-27)20-13-17(7-8-23(20)37)26-32-18(16-39-26)14-36-11-9-19(38)10-12-36/h3-8,13,15-16,19,38H,2,9-12,14H2,1H3,(H,33,35)/b34-25-.
What are the key properties of 1-[[2-[3-[(Z)-N-(1,3-benzothiazol-2-ylamino)-C-(trifluoromethyl)carbonimidoyl]-1-ethylindol-5-yl]-1,3-thiazol-4-yl]methyl]piperidin-4-ol?
1-[[2-[3-[(Z)-N-(1,3-benzothiazol-2-ylamino)-C-(trifluoromethyl)carbonimidoyl]-1-ethylindol-5-yl]-1,3-thiazol-4-yl]methyl]piperidin-4-ol has a molecular weight of 584.69 g/mol, XLogP of 6.73, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[3-[(Z)-N-(1,3-benzothiazol-2-ylamino)-C-(trifluoromethyl)carbonimidoyl]-1-ethylindol-5-yl]-1,3-thiazol-4-yl]methyl]piperidin-4-ol is sourced from PubChem (CID 162664508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).