N-[[4-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]-6-phenothiazin-10-ylhexanamide

C38H39N5OS — CID 16659152

IUPACN-[[4-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]-6-phenothiazin-10-ylhexanamide
SMILESO=C(CCCCCN1c2ccccc2Sc2ccccc21)NCc1ccc(CN(Cc2ccccn2)Cc2ccccn2)cc1
InChIInChI=1S/C38H39N5OS/c44-38(18-2-1-11-25-43-34-14-3-5-16-36(34)45-37-17-6-4-15-35(37)43)41-26-30-19-21-31(22-20-30)27-42(28-32-12-7-9-23-39-32)29-33-13-8-10-24-40-33/h3-10,12-17,19-24H,1-2,11,18,25-29H2,(H,41,44)
InChIKeyAQBPJOJJIZBFGV-UHFFFAOYSA-N
MW613.83 g/mol
LogP8.16
Rot. Bonds14

About N-[[4-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]-6-phenothiazin-10-ylhexanamide

N-[[4-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]-6-phenothiazin-10-ylhexanamide (PubChem CID 16659152) has the molecular formula C38H39N5OS and a molecular weight of 613.83 g/mol. Its IUPAC name is N-[[4-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]-6-phenothiazin-10-ylhexanamide.

Molecular Properties

Compound NameN-[[4-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]-6-phenothiazin-10-ylhexanamide
PubChem CID16659152
Molecular FormulaC38H39N5OS
Molecular Weight613.83 g/mol
Exact Mass613.29
IUPAC NameN-[[4-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]-6-phenothiazin-10-ylhexanamide
SMILESO=C(CCCCCN1c2ccccc2Sc2ccccc21)NCc1ccc(CN(Cc2ccccn2)Cc2ccccn2)cc1
InChIInChI=1S/C38H39N5OS/c44-38(18-2-1-11-25-43-34-14-3-5-16-36(34)45-37-17-6-4-15-35(37)43)41-26-30-19-21-31(22-20-30)27-42(28-32-12-7-9-23-39-32)29-33-13-8-10-24-40-33/h3-10,12-17,19-24H,1-2,11,18,25-29H2,(H,41,44)
InChIKeyAQBPJOJJIZBFGV-UHFFFAOYSA-N
XLogP8.16
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.83
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]-6-phenothiazin-10-ylhexanamide?
The IUPAC name of N-[[4-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]-6-phenothiazin-10-ylhexanamide (CID 16659152) is N-[[4-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]-6-phenothiazin-10-ylhexanamide.
What is the SMILES notation for N-[[4-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]-6-phenothiazin-10-ylhexanamide?
The canonical SMILES for N-[[4-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]-6-phenothiazin-10-ylhexanamide is O=C(CCCCCN1c2ccccc2Sc2ccccc21)NCc1ccc(CN(Cc2ccccn2)Cc2ccccn2)cc1.
What is the InChIKey of N-[[4-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]-6-phenothiazin-10-ylhexanamide?
The InChIKey is AQBPJOJJIZBFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N5OS/c44-38(18-2-1-11-25-43-34-14-3-5-16-36(34)45-37-17-6-4-15-35(37)43)41-26-30-19-21-31(22-20-30)27-42(28-32-12-7-9-23-39-32)29-33-13-8-10-24-40-33/h3-10,12-17,19-24H,1-2,11,18,25-29H2,(H,41,44).
What are the key properties of N-[[4-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]-6-phenothiazin-10-ylhexanamide?
N-[[4-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]-6-phenothiazin-10-ylhexanamide has a molecular weight of 613.83 g/mol, XLogP of 8.16, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]-6-phenothiazin-10-ylhexanamide is sourced from PubChem (CID 16659152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).