butanedioic acid;4-[(3S)-3-[2-(4-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-2-methyl-10H-[1,3]thiazolo[4,5-c][1]benzazepine

C29H33FN4O4S — CID 11421499

IUPACbutanedioic acid;4-[(3S)-3-[2-(4-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-2-methyl-10H-[1,3]thiazolo[4,5-c][1]benzazepine
SMILESCc1nc2c(s1)Cc1ccccc1N=C2N1CCN(C)[C@@H](CCc2ccc(F)cc2)C1.O=C(O)CCC(=O)O
InChIInChI=1S/C25H27FN4S.C4H6O4/c1-17-27-24-23(31-17)15-19-5-3-4-6-22(19)28-25(24)30-14-13-29(2)21(16-30)12-9-18-7-10-20(26)11-8-18;5-3(6)1-2-4(7)8/h3-8,10-11,21H,9,12-16H2,1-2H3;1-2H2,(H,5,6)(H,7,8)/t21-;/m0./s1
InChIKeyRTVXVSCPQZHUGF-BOXHHOBZSA-N
MW552.67 g/mol
LogP4.76
Rot. Bonds6

About butanedioic acid;4-[(3S)-3-[2-(4-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-2-methyl-10H-[1,3]thiazolo[4,5-c][1]benzazepine

butanedioic acid;4-[(3S)-3-[2-(4-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-2-methyl-10H-[1,3]thiazolo[4,5-c][1]benzazepine (PubChem CID 11421499) has the molecular formula C29H33FN4O4S and a molecular weight of 552.67 g/mol. Its IUPAC name is butanedioic acid;4-[(3S)-3-[2-(4-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-2-methyl-10H-[1,3]thiazolo[4,5-c][1]benzazepine.

Molecular Properties

Compound Namebutanedioic acid;4-[(3S)-3-[2-(4-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-2-methyl-10H-[1,3]thiazolo[4,5-c][1]benzazepine
PubChem CID11421499
Molecular FormulaC29H33FN4O4S
Molecular Weight552.67 g/mol
Exact Mass552.22
IUPAC Namebutanedioic acid;4-[(3S)-3-[2-(4-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-2-methyl-10H-[1,3]thiazolo[4,5-c][1]benzazepine
SMILESCc1nc2c(s1)Cc1ccccc1N=C2N1CCN(C)[C@@H](CCc2ccc(F)cc2)C1.O=C(O)CCC(=O)O
InChIInChI=1S/C25H27FN4S.C4H6O4/c1-17-27-24-23(31-17)15-19-5-3-4-6-22(19)28-25(24)30-14-13-29(2)21(16-30)12-9-18-7-10-20(26)11-8-18;5-3(6)1-2-4(7)8/h3-8,10-11,21H,9,12-16H2,1-2H3;1-2H2,(H,5,6)(H,7,8)/t21-;/m0./s1
InChIKeyRTVXVSCPQZHUGF-BOXHHOBZSA-N
XLogP4.76
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.67
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of butanedioic acid;4-[(3S)-3-[2-(4-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-2-methyl-10H-[1,3]thiazolo[4,5-c][1]benzazepine?
The IUPAC name of butanedioic acid;4-[(3S)-3-[2-(4-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-2-methyl-10H-[1,3]thiazolo[4,5-c][1]benzazepine (CID 11421499) is butanedioic acid;4-[(3S)-3-[2-(4-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-2-methyl-10H-[1,3]thiazolo[4,5-c][1]benzazepine.
What is the SMILES notation for butanedioic acid;4-[(3S)-3-[2-(4-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-2-methyl-10H-[1,3]thiazolo[4,5-c][1]benzazepine?
The canonical SMILES for butanedioic acid;4-[(3S)-3-[2-(4-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-2-methyl-10H-[1,3]thiazolo[4,5-c][1]benzazepine is Cc1nc2c(s1)Cc1ccccc1N=C2N1CCN(C)[C@@H](CCc2ccc(F)cc2)C1.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;4-[(3S)-3-[2-(4-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-2-methyl-10H-[1,3]thiazolo[4,5-c][1]benzazepine?
The InChIKey is RTVXVSCPQZHUGF-BOXHHOBZSA-N. The full InChI is InChI=1S/C25H27FN4S.C4H6O4/c1-17-27-24-23(31-17)15-19-5-3-4-6-22(19)28-25(24)30-14-13-29(2)21(16-30)12-9-18-7-10-20(26)11-8-18;5-3(6)1-2-4(7)8/h3-8,10-11,21H,9,12-16H2,1-2H3;1-2H2,(H,5,6)(H,7,8)/t21-;/m0./s1.
What are the key properties of butanedioic acid;4-[(3S)-3-[2-(4-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-2-methyl-10H-[1,3]thiazolo[4,5-c][1]benzazepine?
butanedioic acid;4-[(3S)-3-[2-(4-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-2-methyl-10H-[1,3]thiazolo[4,5-c][1]benzazepine has a molecular weight of 552.67 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;4-[(3S)-3-[2-(4-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-2-methyl-10H-[1,3]thiazolo[4,5-c][1]benzazepine is sourced from PubChem (CID 11421499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).