1-[4-[3-(2-aminoethoxy)-9-(3-chloro-4-fluorophenyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-6-carboximidoyl]piperazin-1-yl]prop-2-en-1-one

C26H28ClF4N5O2S — CID 164541614

IUPAC1-[4-[3-(2-aminoethoxy)-9-(3-chloro-4-fluorophenyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-6-carboximidoyl]piperazin-1-yl]prop-2-en-1-one
SMILES[H]/N=C(/c1cc(C(F)(F)F)c(-c2ccc(F)c(Cl)c2)c2c1NCC(OCCN)CS2)N1CCN(C(=O)C=C)CC1
InChIInChI=1S/C26H28ClF4N5O2S/c1-2-21(37)35-6-8-36(9-7-35)25(33)17-12-18(26(29,30)31)22(15-3-4-20(28)19(27)11-15)24-23(17)34-13-16(14-39-24)38-10-5-32/h2-4,11-12,16,33-34H,1,5-10,13-14,32H2/b33-25-
InChIKeyXTHMLXOZHNBTKX-IVQJCJPDSA-N
MW586.06 g/mol
LogP4.68
Rot. Bonds6

About 1-[4-[3-(2-aminoethoxy)-9-(3-chloro-4-fluorophenyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-6-carboximidoyl]piperazin-1-yl]prop-2-en-1-one

1-[4-[3-(2-aminoethoxy)-9-(3-chloro-4-fluorophenyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-6-carboximidoyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 164541614) has the molecular formula C26H28ClF4N5O2S and a molecular weight of 586.06 g/mol. Its IUPAC name is 1-[4-[3-(2-aminoethoxy)-9-(3-chloro-4-fluorophenyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-6-carboximidoyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[3-(2-aminoethoxy)-9-(3-chloro-4-fluorophenyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-6-carboximidoyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID164541614
Molecular FormulaC26H28ClF4N5O2S
Molecular Weight586.06 g/mol
Exact Mass585.16
IUPAC Name1-[4-[3-(2-aminoethoxy)-9-(3-chloro-4-fluorophenyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-6-carboximidoyl]piperazin-1-yl]prop-2-en-1-one
SMILES[H]/N=C(/c1cc(C(F)(F)F)c(-c2ccc(F)c(Cl)c2)c2c1NCC(OCCN)CS2)N1CCN(C(=O)C=C)CC1
InChIInChI=1S/C26H28ClF4N5O2S/c1-2-21(37)35-6-8-36(9-7-35)25(33)17-12-18(26(29,30)31)22(15-3-4-20(28)19(27)11-15)24-23(17)34-13-16(14-39-24)38-10-5-32/h2-4,11-12,16,33-34H,1,5-10,13-14,32H2/b33-25-
InChIKeyXTHMLXOZHNBTKX-IVQJCJPDSA-N
XLogP4.68
TPSA94.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.06
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[4-[3-(2-aminoethoxy)-9-(3-chloro-4-fluorophenyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-6-carboximidoyl]piperazin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(2-aminoethoxy)-9-(3-chloro-4-fluorophenyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-6-carboximidoyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[3-(2-aminoethoxy)-9-(3-chloro-4-fluorophenyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-6-carboximidoyl]piperazin-1-yl]prop-2-en-1-one (CID 164541614) is 1-[4-[3-(2-aminoethoxy)-9-(3-chloro-4-fluorophenyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-6-carboximidoyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[3-(2-aminoethoxy)-9-(3-chloro-4-fluorophenyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-6-carboximidoyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[3-(2-aminoethoxy)-9-(3-chloro-4-fluorophenyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-6-carboximidoyl]piperazin-1-yl]prop-2-en-1-one is [H]/N=C(/c1cc(C(F)(F)F)c(-c2ccc(F)c(Cl)c2)c2c1NCC(OCCN)CS2)N1CCN(C(=O)C=C)CC1.
What is the InChIKey of 1-[4-[3-(2-aminoethoxy)-9-(3-chloro-4-fluorophenyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-6-carboximidoyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is XTHMLXOZHNBTKX-IVQJCJPDSA-N. The full InChI is InChI=1S/C26H28ClF4N5O2S/c1-2-21(37)35-6-8-36(9-7-35)25(33)17-12-18(26(29,30)31)22(15-3-4-20(28)19(27)11-15)24-23(17)34-13-16(14-39-24)38-10-5-32/h2-4,11-12,16,33-34H,1,5-10,13-14,32H2/b33-25-.
What are the key properties of 1-[4-[3-(2-aminoethoxy)-9-(3-chloro-4-fluorophenyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-6-carboximidoyl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[3-(2-aminoethoxy)-9-(3-chloro-4-fluorophenyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-6-carboximidoyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 586.06 g/mol, XLogP of 4.68, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(2-aminoethoxy)-9-(3-chloro-4-fluorophenyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-6-carboximidoyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 164541614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).