N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-5-[(Z)-6-[pentyl(propyl)amino]hex-2-en-3-yl]thiophene-3-carboxamide

C28H43N3O2S — CID 137383780

IUPACN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-5-[(Z)-6-[pentyl(propyl)amino]hex-2-en-3-yl]thiophene-3-carboxamide
SMILESC/C=C(/CCCN(CCC)CCCCC)c1scc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
InChIInChI=1S/C28H43N3O2S/c1-7-10-11-15-31(14-8-2)16-12-13-23(9-3)26-22(6)25(19-34-26)27(32)29-18-24-20(4)17-21(5)30-28(24)33/h9,17,19H,7-8,10-16,18H2,1-6H3,(H,29,32)(H,30,33)/b23-9-
InChIKeyDSENMVXALPFUNT-AQHIEDMUSA-N
MW485.74 g/mol
LogP6.38
Rot. Bonds14

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-5-[(Z)-6-[pentyl(propyl)amino]hex-2-en-3-yl]thiophene-3-carboxamide

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-5-[(Z)-6-[pentyl(propyl)amino]hex-2-en-3-yl]thiophene-3-carboxamide (PubChem CID 137383780) has the molecular formula C28H43N3O2S and a molecular weight of 485.74 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-5-[(Z)-6-[pentyl(propyl)amino]hex-2-en-3-yl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-5-[(Z)-6-[pentyl(propyl)amino]hex-2-en-3-yl]thiophene-3-carboxamide
PubChem CID137383780
Molecular FormulaC28H43N3O2S
Molecular Weight485.74 g/mol
Exact Mass485.31
IUPAC NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-5-[(Z)-6-[pentyl(propyl)amino]hex-2-en-3-yl]thiophene-3-carboxamide
SMILESC/C=C(/CCCN(CCC)CCCCC)c1scc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
InChIInChI=1S/C28H43N3O2S/c1-7-10-11-15-31(14-8-2)16-12-13-23(9-3)26-22(6)25(19-34-26)27(32)29-18-24-20(4)17-21(5)30-28(24)33/h9,17,19H,7-8,10-16,18H2,1-6H3,(H,29,32)(H,30,33)/b23-9-
InChIKeyDSENMVXALPFUNT-AQHIEDMUSA-N
XLogP6.38
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.74
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-5-[(Z)-6-[pentyl(propyl)amino]hex-2-en-3-yl]thiophene-3-carboxamide?
The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-5-[(Z)-6-[pentyl(propyl)amino]hex-2-en-3-yl]thiophene-3-carboxamide (CID 137383780) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-5-[(Z)-6-[pentyl(propyl)amino]hex-2-en-3-yl]thiophene-3-carboxamide.
What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-5-[(Z)-6-[pentyl(propyl)amino]hex-2-en-3-yl]thiophene-3-carboxamide?
The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-5-[(Z)-6-[pentyl(propyl)amino]hex-2-en-3-yl]thiophene-3-carboxamide is C/C=C(/CCCN(CCC)CCCCC)c1scc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C.
What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-5-[(Z)-6-[pentyl(propyl)amino]hex-2-en-3-yl]thiophene-3-carboxamide?
The InChIKey is DSENMVXALPFUNT-AQHIEDMUSA-N. The full InChI is InChI=1S/C28H43N3O2S/c1-7-10-11-15-31(14-8-2)16-12-13-23(9-3)26-22(6)25(19-34-26)27(32)29-18-24-20(4)17-21(5)30-28(24)33/h9,17,19H,7-8,10-16,18H2,1-6H3,(H,29,32)(H,30,33)/b23-9-.
What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-5-[(Z)-6-[pentyl(propyl)amino]hex-2-en-3-yl]thiophene-3-carboxamide?
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-5-[(Z)-6-[pentyl(propyl)amino]hex-2-en-3-yl]thiophene-3-carboxamide has a molecular weight of 485.74 g/mol, XLogP of 6.38, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-5-[(Z)-6-[pentyl(propyl)amino]hex-2-en-3-yl]thiophene-3-carboxamide is sourced from PubChem (CID 137383780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).