N-nitroso-1-[4-[4-(piperidin-1-ylmethyl)phenyl]phenyl]sulfanyl-3,6-dihydro-2H-pyridine-4-carboxamide

C24H28N4O2S — CID 167002716

IUPACN-nitroso-1-[4-[4-(piperidin-1-ylmethyl)phenyl]phenyl]sulfanyl-3,6-dihydro-2H-pyridine-4-carboxamide
SMILESO=NNC(=O)C1=CCN(Sc2ccc(-c3ccc(CN4CCCCC4)cc3)cc2)CC1
InChIInChI=1S/C24H28N4O2S/c29-24(25-26-30)22-12-16-28(17-13-22)31-23-10-8-21(9-11-23)20-6-4-19(5-7-20)18-27-14-2-1-3-15-27/h4-12H,1-3,13-18H2,(H,25,29,30)
InChIKeyCUFUCUNIHDNCHA-UHFFFAOYSA-N
MW436.58 g/mol
LogP4.78
Rot. Bonds7

About N-nitroso-1-[4-[4-(piperidin-1-ylmethyl)phenyl]phenyl]sulfanyl-3,6-dihydro-2H-pyridine-4-carboxamide

N-nitroso-1-[4-[4-(piperidin-1-ylmethyl)phenyl]phenyl]sulfanyl-3,6-dihydro-2H-pyridine-4-carboxamide (PubChem CID 167002716) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is N-nitroso-1-[4-[4-(piperidin-1-ylmethyl)phenyl]phenyl]sulfanyl-3,6-dihydro-2H-pyridine-4-carboxamide.

Molecular Properties

Compound NameN-nitroso-1-[4-[4-(piperidin-1-ylmethyl)phenyl]phenyl]sulfanyl-3,6-dihydro-2H-pyridine-4-carboxamide
PubChem CID167002716
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC NameN-nitroso-1-[4-[4-(piperidin-1-ylmethyl)phenyl]phenyl]sulfanyl-3,6-dihydro-2H-pyridine-4-carboxamide
SMILESO=NNC(=O)C1=CCN(Sc2ccc(-c3ccc(CN4CCCCC4)cc3)cc2)CC1
InChIInChI=1S/C24H28N4O2S/c29-24(25-26-30)22-12-16-28(17-13-22)31-23-10-8-21(9-11-23)20-6-4-19(5-7-20)18-27-14-2-1-3-15-27/h4-12H,1-3,13-18H2,(H,25,29,30)
InChIKeyCUFUCUNIHDNCHA-UHFFFAOYSA-N
XLogP4.78
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[1-[4-[4-(diethylaminomethyl)phenyl]phenyl]sulfanyl-3,6-dihydro-2H-pyridine-4-carbonyl]amino] hypofluorite
CID 167002853
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CID 90956572
N-(cyclohexylmethyl)-1-[(4-fluorophenyl)methyl]-3,6-dihydro-2H-pyridine-4-carboxamide
CID 53051225
4-(piperidin-1-ylmethyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
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CID 11743571
4-[[4-[4-(piperidin-1-ylmethyl)phenyl]phenyl]methyl]morpholine
CID 44588214
1-[[4-[4-(2-piperidin-1-ylethyl)phenyl]phenyl]methyl]piperidine
CID 25147728
N-hydroxy-6-[4-[4-(piperidin-1-ylmethyl)phenyl]phenyl]hexanamide
CID 142052359
1,3-bis[4-(pyrrolidin-1-ylmethyl)phenyl]urea
CID 17464843
1-[(4-methylphenyl)methyl]azepane
CID 3951815
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
4-(azepan-1-ylmethyl)-N-(4-carbamoylphenyl)benzamide
CID 38105181

Frequently Asked Questions

What is the IUPAC name of N-nitroso-1-[4-[4-(piperidin-1-ylmethyl)phenyl]phenyl]sulfanyl-3,6-dihydro-2H-pyridine-4-carboxamide?
The IUPAC name of N-nitroso-1-[4-[4-(piperidin-1-ylmethyl)phenyl]phenyl]sulfanyl-3,6-dihydro-2H-pyridine-4-carboxamide (CID 167002716) is N-nitroso-1-[4-[4-(piperidin-1-ylmethyl)phenyl]phenyl]sulfanyl-3,6-dihydro-2H-pyridine-4-carboxamide.
What is the SMILES notation for N-nitroso-1-[4-[4-(piperidin-1-ylmethyl)phenyl]phenyl]sulfanyl-3,6-dihydro-2H-pyridine-4-carboxamide?
The canonical SMILES for N-nitroso-1-[4-[4-(piperidin-1-ylmethyl)phenyl]phenyl]sulfanyl-3,6-dihydro-2H-pyridine-4-carboxamide is O=NNC(=O)C1=CCN(Sc2ccc(-c3ccc(CN4CCCCC4)cc3)cc2)CC1.
What is the InChIKey of N-nitroso-1-[4-[4-(piperidin-1-ylmethyl)phenyl]phenyl]sulfanyl-3,6-dihydro-2H-pyridine-4-carboxamide?
The InChIKey is CUFUCUNIHDNCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S/c29-24(25-26-30)22-12-16-28(17-13-22)31-23-10-8-21(9-11-23)20-6-4-19(5-7-20)18-27-14-2-1-3-15-27/h4-12H,1-3,13-18H2,(H,25,29,30).
What are the key properties of N-nitroso-1-[4-[4-(piperidin-1-ylmethyl)phenyl]phenyl]sulfanyl-3,6-dihydro-2H-pyridine-4-carboxamide?
N-nitroso-1-[4-[4-(piperidin-1-ylmethyl)phenyl]phenyl]sulfanyl-3,6-dihydro-2H-pyridine-4-carboxamide has a molecular weight of 436.58 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-nitroso-1-[4-[4-(piperidin-1-ylmethyl)phenyl]phenyl]sulfanyl-3,6-dihydro-2H-pyridine-4-carboxamide is sourced from PubChem (CID 167002716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).