2-[(2Z)-2-[1-[1-ethyl-5-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C31H27F4N7S2 — CID 162670270

IUPAC2-[(2Z)-2-[1-[1-ethyl-5-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCn1cc(/C(=N/Nc2nc(-c3ccc(F)cc3)c(C#N)s2)C(F)(F)F)c2cc(-c3nc(CN4CCCCC4)cs3)ccc21
InChIInChI=1S/C31H27F4N7S2/c1-2-42-17-24(23-14-20(8-11-25(23)42)29-37-22(18-43-29)16-41-12-4-3-5-13-41)28(31(33,34)35)39-40-30-38-27(26(15-36)44-30)19-6-9-21(32)10-7-19/h6-11,14,17-18H,2-5,12-13,16H2,1H3,(H,38,40)/b39-28-
InChIKeyWWVILGUKZPRHBP-WGSLGHPRSA-N
MW637.73 g/mol
LogP8.28
Rot. Bonds8

About 2-[(2Z)-2-[1-[1-ethyl-5-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[(2Z)-2-[1-[1-ethyl-5-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 162670270) has the molecular formula C31H27F4N7S2 and a molecular weight of 637.73 g/mol. Its IUPAC name is 2-[(2Z)-2-[1-[1-ethyl-5-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[(2Z)-2-[1-[1-ethyl-5-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
PubChem CID162670270
Molecular FormulaC31H27F4N7S2
Molecular Weight637.73 g/mol
Exact Mass637.17
IUPAC Name2-[(2Z)-2-[1-[1-ethyl-5-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCn1cc(/C(=N/Nc2nc(-c3ccc(F)cc3)c(C#N)s2)C(F)(F)F)c2cc(-c3nc(CN4CCCCC4)cs3)ccc21
InChIInChI=1S/C31H27F4N7S2/c1-2-42-17-24(23-14-20(8-11-25(23)42)29-37-22(18-43-29)16-41-12-4-3-5-13-41)28(31(33,34)35)39-40-30-38-27(26(15-36)44-30)19-6-9-21(32)10-7-19/h6-11,14,17-18H,2-5,12-13,16H2,1H3,(H,38,40)/b39-28-
InChIKeyWWVILGUKZPRHBP-WGSLGHPRSA-N
XLogP8.28
TPSA82.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.73
LogP ≤ 58.28
H-Bond Donors ≤ 51
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'}

Analyze 2-[(2Z)-2-[1-[1-ethyl-5-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile with MolForge

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Related Compounds

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CID 162674898
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CID 162677139
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CID 162668226

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[1-[1-ethyl-5-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[(2Z)-2-[1-[1-ethyl-5-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 162670270) is 2-[(2Z)-2-[1-[1-ethyl-5-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[(2Z)-2-[1-[1-ethyl-5-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[(2Z)-2-[1-[1-ethyl-5-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCn1cc(/C(=N/Nc2nc(-c3ccc(F)cc3)c(C#N)s2)C(F)(F)F)c2cc(-c3nc(CN4CCCCC4)cs3)ccc21.
What is the InChIKey of 2-[(2Z)-2-[1-[1-ethyl-5-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is WWVILGUKZPRHBP-WGSLGHPRSA-N. The full InChI is InChI=1S/C31H27F4N7S2/c1-2-42-17-24(23-14-20(8-11-25(23)42)29-37-22(18-43-29)16-41-12-4-3-5-13-41)28(31(33,34)35)39-40-30-38-27(26(15-36)44-30)19-6-9-21(32)10-7-19/h6-11,14,17-18H,2-5,12-13,16H2,1H3,(H,38,40)/b39-28-.
What are the key properties of 2-[(2Z)-2-[1-[1-ethyl-5-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
2-[(2Z)-2-[1-[1-ethyl-5-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 637.73 g/mol, XLogP of 8.28, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[1-[1-ethyl-5-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 162670270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).