1-[4-[2,5-bis(trifluoromethyl)phenyl]butyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea

C27H23F6N3O2S — CID 73438606

IUPAC1-[4-[2,5-bis(trifluoromethyl)phenyl]butyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea
SMILESCN1C(=O)c2ccccc2Sc2ccc(NC(=O)NCCCCc3cc(C(F)(F)F)ccc3C(F)(F)F)cc21
InChIInChI=1S/C27H23F6N3O2S/c1-36-21-15-18(10-12-23(21)39-22-8-3-2-7-19(22)24(36)37)35-25(38)34-13-5-4-6-16-14-17(26(28,29)30)9-11-20(16)27(31,32)33/h2-3,7-12,14-15H,4-6,13H2,1H3,(H2,34,35,38)
InChIKeyXADJGFOLHXYZEJ-UHFFFAOYSA-N
MW567.56 g/mol
LogP7.61
Rot. Bonds6

About 1-[4-[2,5-bis(trifluoromethyl)phenyl]butyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea

1-[4-[2,5-bis(trifluoromethyl)phenyl]butyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea (PubChem CID 73438606) has the molecular formula C27H23F6N3O2S and a molecular weight of 567.56 g/mol. Its IUPAC name is 1-[4-[2,5-bis(trifluoromethyl)phenyl]butyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea.

Molecular Properties

Compound Name1-[4-[2,5-bis(trifluoromethyl)phenyl]butyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea
PubChem CID73438606
Molecular FormulaC27H23F6N3O2S
Molecular Weight567.56 g/mol
Exact Mass567.14
IUPAC Name1-[4-[2,5-bis(trifluoromethyl)phenyl]butyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea
SMILESCN1C(=O)c2ccccc2Sc2ccc(NC(=O)NCCCCc3cc(C(F)(F)F)ccc3C(F)(F)F)cc21
InChIInChI=1S/C27H23F6N3O2S/c1-36-21-15-18(10-12-23(21)39-22-8-3-2-7-19(22)24(36)37)35-25(38)34-13-5-4-6-16-14-17(26(28,29)30)9-11-20(16)27(31,32)33/h2-3,7-12,14-15H,4-6,13H2,1H3,(H2,34,35,38)
InChIKeyXADJGFOLHXYZEJ-UHFFFAOYSA-N
XLogP7.61
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.56
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(2-phenylethyl)urea
CID 4050280
1-[3-(3,5-difluorophenyl)propyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea
CID 71604381
1-[2-(4-chlorophenyl)ethyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea
CID 22511576
1-(3-fluorophenyl)-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea
CID 4050106
1-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(1-phenylethyl)urea
CID 4050279
1-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-[(4-fluorophenyl)methyl]urea
CID 22511630
4-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)piperidine-1-carboxamide
CID 22511563
1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19333996
2-[13-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]tridecylsulfanyl]acetic acid
CID 118535135
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 108889995
1-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-one
CID 154359839
N-(3-chlorophenyl)-2-(trifluoromethyl)phenothiazine-10-carboxamide
CID 27184279

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2,5-bis(trifluoromethyl)phenyl]butyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea?
The IUPAC name of 1-[4-[2,5-bis(trifluoromethyl)phenyl]butyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea (CID 73438606) is 1-[4-[2,5-bis(trifluoromethyl)phenyl]butyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea.
What is the SMILES notation for 1-[4-[2,5-bis(trifluoromethyl)phenyl]butyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea?
The canonical SMILES for 1-[4-[2,5-bis(trifluoromethyl)phenyl]butyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea is CN1C(=O)c2ccccc2Sc2ccc(NC(=O)NCCCCc3cc(C(F)(F)F)ccc3C(F)(F)F)cc21.
What is the InChIKey of 1-[4-[2,5-bis(trifluoromethyl)phenyl]butyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea?
The InChIKey is XADJGFOLHXYZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F6N3O2S/c1-36-21-15-18(10-12-23(21)39-22-8-3-2-7-19(22)24(36)37)35-25(38)34-13-5-4-6-16-14-17(26(28,29)30)9-11-20(16)27(31,32)33/h2-3,7-12,14-15H,4-6,13H2,1H3,(H2,34,35,38).
What are the key properties of 1-[4-[2,5-bis(trifluoromethyl)phenyl]butyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea?
1-[4-[2,5-bis(trifluoromethyl)phenyl]butyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea has a molecular weight of 567.56 g/mol, XLogP of 7.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2,5-bis(trifluoromethyl)phenyl]butyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea is sourced from PubChem (CID 73438606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).