7-[(2S)-4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutan-2-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one

C23H26FN3O4S2 — CID 95090048

IUPAC7-[(2S)-4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutan-2-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESC[C@@H](CC(=O)N1CCN(c2ccccc2F)CC1)S(=O)(=O)c1ccc2c(c1)NC(=O)CCS2
InChIInChI=1S/C23H26FN3O4S2/c1-16(33(30,31)17-6-7-21-19(15-17)25-22(28)8-13-32-21)14-23(29)27-11-9-26(10-12-27)20-5-3-2-4-18(20)24/h2-7,15-16H,8-14H2,1H3,(H,25,28)/t16-/m0/s1
InChIKeyLVIYGPBENQEWII-INIZCTEOSA-N
MW491.61 g/mol
LogP3.16
Rot. Bonds5

About 7-[(2S)-4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutan-2-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one

7-[(2S)-4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutan-2-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one (PubChem CID 95090048) has the molecular formula C23H26FN3O4S2 and a molecular weight of 491.61 g/mol. Its IUPAC name is 7-[(2S)-4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutan-2-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name7-[(2S)-4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutan-2-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
PubChem CID95090048
Molecular FormulaC23H26FN3O4S2
Molecular Weight491.61 g/mol
Exact Mass491.13
IUPAC Name7-[(2S)-4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutan-2-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESC[C@@H](CC(=O)N1CCN(c2ccccc2F)CC1)S(=O)(=O)c1ccc2c(c1)NC(=O)CCS2
InChIInChI=1S/C23H26FN3O4S2/c1-16(33(30,31)17-6-7-21-19(15-17)25-22(28)8-13-32-21)14-23(29)27-11-9-26(10-12-27)20-5-3-2-4-18(20)24/h2-7,15-16H,8-14H2,1H3,(H,25,28)/t16-/m0/s1
InChIKeyLVIYGPBENQEWII-INIZCTEOSA-N
XLogP3.16
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutan-2-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The IUPAC name of 7-[(2S)-4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutan-2-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one (CID 95090048) is 7-[(2S)-4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutan-2-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one.
What is the SMILES notation for 7-[(2S)-4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutan-2-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The canonical SMILES for 7-[(2S)-4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutan-2-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one is C[C@@H](CC(=O)N1CCN(c2ccccc2F)CC1)S(=O)(=O)c1ccc2c(c1)NC(=O)CCS2.
What is the InChIKey of 7-[(2S)-4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutan-2-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The InChIKey is LVIYGPBENQEWII-INIZCTEOSA-N. The full InChI is InChI=1S/C23H26FN3O4S2/c1-16(33(30,31)17-6-7-21-19(15-17)25-22(28)8-13-32-21)14-23(29)27-11-9-26(10-12-27)20-5-3-2-4-18(20)24/h2-7,15-16H,8-14H2,1H3,(H,25,28)/t16-/m0/s1.
What are the key properties of 7-[(2S)-4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutan-2-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
7-[(2S)-4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutan-2-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one has a molecular weight of 491.61 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutan-2-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one is sourced from PubChem (CID 95090048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).