N-[(3S)-4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3-methylpiperazin-1-yl]-N-(9-oxofluoren-3-yl)formamide

C30H30N4O4S — CID 87824973

IUPACN-[(3S)-4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3-methylpiperazin-1-yl]-N-(9-oxofluoren-3-yl)formamide
SMILESCc1nc2cc(OC[C@H](O)CN3CCN(N(C=O)c4ccc5c(c4)-c4ccccc4C5=O)C[C@@H]3C)ccc2s1
InChIInChI=1S/C30H30N4O4S/c1-19-15-33(34(18-35)21-7-9-26-27(13-21)24-5-3-4-6-25(24)30(26)37)12-11-32(19)16-22(36)17-38-23-8-10-29-28(14-23)31-20(2)39-29/h3-10,13-14,18-19,22,36H,11-12,15-17H2,1-2H3/t19-,22+/m0/s1
InChIKeyGQEYCLZBERILIL-SIKLNZKXSA-N
MW542.66 g/mol
LogP4.14
Rot. Bonds8

About N-[(3S)-4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3-methylpiperazin-1-yl]-N-(9-oxofluoren-3-yl)formamide

N-[(3S)-4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3-methylpiperazin-1-yl]-N-(9-oxofluoren-3-yl)formamide (PubChem CID 87824973) has the molecular formula C30H30N4O4S and a molecular weight of 542.66 g/mol. Its IUPAC name is N-[(3S)-4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3-methylpiperazin-1-yl]-N-(9-oxofluoren-3-yl)formamide.

Molecular Properties

Compound NameN-[(3S)-4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3-methylpiperazin-1-yl]-N-(9-oxofluoren-3-yl)formamide
PubChem CID87824973
Molecular FormulaC30H30N4O4S
Molecular Weight542.66 g/mol
Exact Mass542.20
IUPAC NameN-[(3S)-4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3-methylpiperazin-1-yl]-N-(9-oxofluoren-3-yl)formamide
SMILESCc1nc2cc(OC[C@H](O)CN3CCN(N(C=O)c4ccc5c(c4)-c4ccccc4C5=O)C[C@@H]3C)ccc2s1
InChIInChI=1S/C30H30N4O4S/c1-19-15-33(34(18-35)21-7-9-26-27(13-21)24-5-3-4-6-25(24)30(26)37)12-11-32(19)16-22(36)17-38-23-8-10-29-28(14-23)31-20(2)39-29/h3-10,13-14,18-19,22,36H,11-12,15-17H2,1-2H3/t19-,22+/m0/s1
InChIKeyGQEYCLZBERILIL-SIKLNZKXSA-N
XLogP4.14
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.66
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3-methylpiperazin-1-yl]-N-(9-oxofluoren-3-yl)formamide?
The IUPAC name of N-[(3S)-4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3-methylpiperazin-1-yl]-N-(9-oxofluoren-3-yl)formamide (CID 87824973) is N-[(3S)-4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3-methylpiperazin-1-yl]-N-(9-oxofluoren-3-yl)formamide.
What is the SMILES notation for N-[(3S)-4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3-methylpiperazin-1-yl]-N-(9-oxofluoren-3-yl)formamide?
The canonical SMILES for N-[(3S)-4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3-methylpiperazin-1-yl]-N-(9-oxofluoren-3-yl)formamide is Cc1nc2cc(OC[C@H](O)CN3CCN(N(C=O)c4ccc5c(c4)-c4ccccc4C5=O)C[C@@H]3C)ccc2s1.
What is the InChIKey of N-[(3S)-4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3-methylpiperazin-1-yl]-N-(9-oxofluoren-3-yl)formamide?
The InChIKey is GQEYCLZBERILIL-SIKLNZKXSA-N. The full InChI is InChI=1S/C30H30N4O4S/c1-19-15-33(34(18-35)21-7-9-26-27(13-21)24-5-3-4-6-25(24)30(26)37)12-11-32(19)16-22(36)17-38-23-8-10-29-28(14-23)31-20(2)39-29/h3-10,13-14,18-19,22,36H,11-12,15-17H2,1-2H3/t19-,22+/m0/s1.
What are the key properties of N-[(3S)-4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3-methylpiperazin-1-yl]-N-(9-oxofluoren-3-yl)formamide?
N-[(3S)-4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3-methylpiperazin-1-yl]-N-(9-oxofluoren-3-yl)formamide has a molecular weight of 542.66 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3-methylpiperazin-1-yl]-N-(9-oxofluoren-3-yl)formamide is sourced from PubChem (CID 87824973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).