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

C26H28ClF4N5OS — CID 164541964

IUPAC1-[(2S,6R)-4-[3-amino-9-(3-chloro-4-fluorophenyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-6-carboximidoyl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILES[H]/N=C(/c1cc(C(F)(F)F)c(-c2ccc(F)c(Cl)c2)c2c1NCC(N)CS2)N1C[C@@H](C)N(C(=O)C=C)[C@@H](C)C1
InChIInChI=1S/C26H28ClF4N5OS/c1-4-21(37)36-13(2)10-35(11-14(36)3)25(33)17-8-18(26(29,30)31)22(15-5-6-20(28)19(27)7-15)24-23(17)34-9-16(32)12-38-24/h4-8,13-14,16,33-34H,1,9-12,32H2,2-3H3/b33-25-/t13-,14+,16?
InChIKeyQYKOAAPXMMONRH-XZELZLLYSA-N
MW570.06 g/mol
LogP5.44
Rot. Bonds3

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

1-[(2S,6R)-4-[3-amino-9-(3-chloro-4-fluorophenyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-6-carboximidoyl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 164541964) has the molecular formula C26H28ClF4N5OS and a molecular weight of 570.06 g/mol. Its IUPAC name is 1-[(2S,6R)-4-[3-amino-9-(3-chloro-4-fluorophenyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-6-carboximidoyl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S,6R)-4-[3-amino-9-(3-chloro-4-fluorophenyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-6-carboximidoyl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one
PubChem CID164541964
Molecular FormulaC26H28ClF4N5OS
Molecular Weight570.06 g/mol
Exact Mass569.16
IUPAC Name1-[(2S,6R)-4-[3-amino-9-(3-chloro-4-fluorophenyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-6-carboximidoyl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILES[H]/N=C(/c1cc(C(F)(F)F)c(-c2ccc(F)c(Cl)c2)c2c1NCC(N)CS2)N1C[C@@H](C)N(C(=O)C=C)[C@@H](C)C1
InChIInChI=1S/C26H28ClF4N5OS/c1-4-21(37)36-13(2)10-35(11-14(36)3)25(33)17-8-18(26(29,30)31)22(15-5-6-20(28)19(27)7-15)24-23(17)34-9-16(32)12-38-24/h4-8,13-14,16,33-34H,1,9-12,32H2,2-3H3/b33-25-/t13-,14+,16?
InChIKeyQYKOAAPXMMONRH-XZELZLLYSA-N
XLogP5.44
TPSA85.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.06
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6R)-4-[3-amino-9-(3-chloro-4-fluorophenyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-6-carboximidoyl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2S,6R)-4-[3-amino-9-(3-chloro-4-fluorophenyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-6-carboximidoyl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 164541964) is 1-[(2S,6R)-4-[3-amino-9-(3-chloro-4-fluorophenyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-6-carboximidoyl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2S,6R)-4-[3-amino-9-(3-chloro-4-fluorophenyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-6-carboximidoyl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2S,6R)-4-[3-amino-9-(3-chloro-4-fluorophenyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-6-carboximidoyl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one is [H]/N=C(/c1cc(C(F)(F)F)c(-c2ccc(F)c(Cl)c2)c2c1NCC(N)CS2)N1C[C@@H](C)N(C(=O)C=C)[C@@H](C)C1.
What is the InChIKey of 1-[(2S,6R)-4-[3-amino-9-(3-chloro-4-fluorophenyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-6-carboximidoyl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is QYKOAAPXMMONRH-XZELZLLYSA-N. The full InChI is InChI=1S/C26H28ClF4N5OS/c1-4-21(37)36-13(2)10-35(11-14(36)3)25(33)17-8-18(26(29,30)31)22(15-5-6-20(28)19(27)7-15)24-23(17)34-9-16(32)12-38-24/h4-8,13-14,16,33-34H,1,9-12,32H2,2-3H3/b33-25-/t13-,14+,16?.
What are the key properties of 1-[(2S,6R)-4-[3-amino-9-(3-chloro-4-fluorophenyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-6-carboximidoyl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one?
1-[(2S,6R)-4-[3-amino-9-(3-chloro-4-fluorophenyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-6-carboximidoyl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 570.06 g/mol, XLogP of 5.44, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6R)-4-[3-amino-9-(3-chloro-4-fluorophenyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-6-carboximidoyl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 164541964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).