N-(1-methylpiperidin-4-yl)-N-[(Z)-3-[3-(trifluoromethoxy)anilino]prop-2-enimidoyl]thiophene-2-carboxamide

C21H23F3N4O2S — CID 137256928

IUPACN-(1-methylpiperidin-4-yl)-N-[(Z)-3-[3-(trifluoromethoxy)anilino]prop-2-enimidoyl]thiophene-2-carboxamide
SMILES[H]/N=C(/C=C\Nc1cccc(OC(F)(F)F)c1)N(C(=O)c1cccs1)C1CCN(C)CC1
InChIInChI=1S/C21H23F3N4O2S/c1-27-11-8-16(9-12-27)28(20(29)18-6-3-13-31-18)19(25)7-10-26-15-4-2-5-17(14-15)30-21(22,23)24/h2-7,10,13-14,16,25-26H,8-9,11-12H2,1H3/b10-7-,25-19-
InChIKeyWQTMFJVTXOUYMC-GYAVOXDCSA-N
MW452.50 g/mol
LogP4.79
Rot. Bonds6

About N-(1-methylpiperidin-4-yl)-N-[(Z)-3-[3-(trifluoromethoxy)anilino]prop-2-enimidoyl]thiophene-2-carboxamide

N-(1-methylpiperidin-4-yl)-N-[(Z)-3-[3-(trifluoromethoxy)anilino]prop-2-enimidoyl]thiophene-2-carboxamide (PubChem CID 137256928) has the molecular formula C21H23F3N4O2S and a molecular weight of 452.50 g/mol. Its IUPAC name is N-(1-methylpiperidin-4-yl)-N-[(Z)-3-[3-(trifluoromethoxy)anilino]prop-2-enimidoyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1-methylpiperidin-4-yl)-N-[(Z)-3-[3-(trifluoromethoxy)anilino]prop-2-enimidoyl]thiophene-2-carboxamide
PubChem CID137256928
Molecular FormulaC21H23F3N4O2S
Molecular Weight452.50 g/mol
Exact Mass452.15
IUPAC NameN-(1-methylpiperidin-4-yl)-N-[(Z)-3-[3-(trifluoromethoxy)anilino]prop-2-enimidoyl]thiophene-2-carboxamide
SMILES[H]/N=C(/C=C\Nc1cccc(OC(F)(F)F)c1)N(C(=O)c1cccs1)C1CCN(C)CC1
InChIInChI=1S/C21H23F3N4O2S/c1-27-11-8-16(9-12-27)28(20(29)18-6-3-13-31-18)19(25)7-10-26-15-4-2-5-17(14-15)30-21(22,23)24/h2-7,10,13-14,16,25-26H,8-9,11-12H2,1H3/b10-7-,25-19-
InChIKeyWQTMFJVTXOUYMC-GYAVOXDCSA-N
XLogP4.79
TPSA68.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-methylpiperidin-4-yl)-N-[(Z)-3-[3-(trifluoromethoxy)anilino]prop-2-enimidoyl]thiophene-2-carboxamide?
The IUPAC name of N-(1-methylpiperidin-4-yl)-N-[(Z)-3-[3-(trifluoromethoxy)anilino]prop-2-enimidoyl]thiophene-2-carboxamide (CID 137256928) is N-(1-methylpiperidin-4-yl)-N-[(Z)-3-[3-(trifluoromethoxy)anilino]prop-2-enimidoyl]thiophene-2-carboxamide.
What is the SMILES notation for N-(1-methylpiperidin-4-yl)-N-[(Z)-3-[3-(trifluoromethoxy)anilino]prop-2-enimidoyl]thiophene-2-carboxamide?
The canonical SMILES for N-(1-methylpiperidin-4-yl)-N-[(Z)-3-[3-(trifluoromethoxy)anilino]prop-2-enimidoyl]thiophene-2-carboxamide is [H]/N=C(/C=C\Nc1cccc(OC(F)(F)F)c1)N(C(=O)c1cccs1)C1CCN(C)CC1.
What is the InChIKey of N-(1-methylpiperidin-4-yl)-N-[(Z)-3-[3-(trifluoromethoxy)anilino]prop-2-enimidoyl]thiophene-2-carboxamide?
The InChIKey is WQTMFJVTXOUYMC-GYAVOXDCSA-N. The full InChI is InChI=1S/C21H23F3N4O2S/c1-27-11-8-16(9-12-27)28(20(29)18-6-3-13-31-18)19(25)7-10-26-15-4-2-5-17(14-15)30-21(22,23)24/h2-7,10,13-14,16,25-26H,8-9,11-12H2,1H3/b10-7-,25-19-.
What are the key properties of N-(1-methylpiperidin-4-yl)-N-[(Z)-3-[3-(trifluoromethoxy)anilino]prop-2-enimidoyl]thiophene-2-carboxamide?
N-(1-methylpiperidin-4-yl)-N-[(Z)-3-[3-(trifluoromethoxy)anilino]prop-2-enimidoyl]thiophene-2-carboxamide has a molecular weight of 452.50 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylpiperidin-4-yl)-N-[(Z)-3-[3-(trifluoromethoxy)anilino]prop-2-enimidoyl]thiophene-2-carboxamide is sourced from PubChem (CID 137256928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).