N-[2-benzhydrylsulfanyl-4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide

C30H30N4OS — CID 139694454

IUPACN-[2-benzhydrylsulfanyl-4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3cccnc3)c(SC(c3ccccc3)c3ccccc3)c2)CC1
InChIInChI=1S/C30H30N4OS/c1-33-17-19-34(20-18-33)26-14-15-27(32-30(35)25-13-8-16-31-22-25)28(21-26)36-29(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-16,21-22,29H,17-20H2,1H3,(H,32,35)
InChIKeyFKIJJYYPYDOKHJ-UHFFFAOYSA-N
MW494.66 g/mol
LogP5.97
Rot. Bonds7

About N-[2-benzhydrylsulfanyl-4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide

N-[2-benzhydrylsulfanyl-4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide (PubChem CID 139694454) has the molecular formula C30H30N4OS and a molecular weight of 494.66 g/mol. Its IUPAC name is N-[2-benzhydrylsulfanyl-4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-benzhydrylsulfanyl-4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide
PubChem CID139694454
Molecular FormulaC30H30N4OS
Molecular Weight494.66 g/mol
Exact Mass494.21
IUPAC NameN-[2-benzhydrylsulfanyl-4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3cccnc3)c(SC(c3ccccc3)c3ccccc3)c2)CC1
InChIInChI=1S/C30H30N4OS/c1-33-17-19-34(20-18-33)26-14-15-27(32-30(35)25-13-8-16-31-22-25)28(21-26)36-29(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-16,21-22,29H,17-20H2,1H3,(H,32,35)
InChIKeyFKIJJYYPYDOKHJ-UHFFFAOYSA-N
XLogP5.97
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.66
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 18158969
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CID 24676967
N-(2-fluoro-5-pyrrolidin-1-ylphenyl)pyridine-3-carboxamide
CID 110361821
N-[2-bromo-4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide
CID 67668609
N-(2-fluoro-5-piperidin-1-ylphenyl)pyridine-3-carboxamide
CID 110362254
N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 55788275
N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[1-(4-methoxyphenyl)ethylsulfinyl]phenyl]pyridine-3-carboxamide
CID 139694470
N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-9-oxofluorene-2-carboxamide
CID 24624504
N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24635310
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxo-4-pyridin-3-ylbutanamide
CID 110425405
N-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyridine-3-carboxamide
CID 94646302
N-(2-cyclopentylsulfanylphenyl)pyridine-3-carboxamide
CID 31915721

Frequently Asked Questions

What is the IUPAC name of N-[2-benzhydrylsulfanyl-4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide?
The IUPAC name of N-[2-benzhydrylsulfanyl-4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide (CID 139694454) is N-[2-benzhydrylsulfanyl-4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-benzhydrylsulfanyl-4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-benzhydrylsulfanyl-4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide is CN1CCN(c2ccc(NC(=O)c3cccnc3)c(SC(c3ccccc3)c3ccccc3)c2)CC1.
What is the InChIKey of N-[2-benzhydrylsulfanyl-4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide?
The InChIKey is FKIJJYYPYDOKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4OS/c1-33-17-19-34(20-18-33)26-14-15-27(32-30(35)25-13-8-16-31-22-25)28(21-26)36-29(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-16,21-22,29H,17-20H2,1H3,(H,32,35).
What are the key properties of N-[2-benzhydrylsulfanyl-4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide?
N-[2-benzhydrylsulfanyl-4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide has a molecular weight of 494.66 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-benzhydrylsulfanyl-4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 139694454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).