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

C26H29F4N5OS — CID 164541313

IUPAC1-[(2S,6R)-4-[3-amino-9-(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)cc2)c2c1NCC(N)CS2)N1C[C@@H](C)N(C(=O)C=C)[C@@H](C)C1
InChIInChI=1S/C26H29F4N5OS/c1-4-21(36)35-14(2)11-34(12-15(35)3)25(32)19-9-20(26(28,29)30)22(16-5-7-17(27)8-6-16)24-23(19)33-10-18(31)13-37-24/h4-9,14-15,18,32-33H,1,10-13,31H2,2-3H3/b32-25-/t14-,15+,18?
InChIKeyBLBUVLUMECEMIK-JOEDGBDMSA-N
MW535.61 g/mol
LogP4.79
Rot. Bonds3

About 1-[(2S,6R)-4-[3-amino-9-(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-(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 164541313) has the molecular formula C26H29F4N5OS and a molecular weight of 535.61 g/mol. Its IUPAC name is 1-[(2S,6R)-4-[3-amino-9-(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-(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 CID164541313
Molecular FormulaC26H29F4N5OS
Molecular Weight535.61 g/mol
Exact Mass535.20
IUPAC Name1-[(2S,6R)-4-[3-amino-9-(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)cc2)c2c1NCC(N)CS2)N1C[C@@H](C)N(C(=O)C=C)[C@@H](C)C1
InChIInChI=1S/C26H29F4N5OS/c1-4-21(36)35-14(2)11-34(12-15(35)3)25(32)19-9-20(26(28,29)30)22(16-5-7-17(27)8-6-16)24-23(19)33-10-18(31)13-37-24/h4-9,14-15,18,32-33H,1,10-13,31H2,2-3H3/b32-25-/t14-,15+,18?
InChIKeyBLBUVLUMECEMIK-JOEDGBDMSA-N
XLogP4.79
TPSA85.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.61
LogP ≤ 54.79
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-(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-(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 164541313) is 1-[(2S,6R)-4-[3-amino-9-(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-(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-(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)cc2)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-(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 BLBUVLUMECEMIK-JOEDGBDMSA-N. The full InChI is InChI=1S/C26H29F4N5OS/c1-4-21(36)35-14(2)11-34(12-15(35)3)25(32)19-9-20(26(28,29)30)22(16-5-7-17(27)8-6-16)24-23(19)33-10-18(31)13-37-24/h4-9,14-15,18,32-33H,1,10-13,31H2,2-3H3/b32-25-/t14-,15+,18?.
What are the key properties of 1-[(2S,6R)-4-[3-amino-9-(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-(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 535.61 g/mol, XLogP of 4.79, 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-(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 164541313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).