N-[[4-(4-phenylpiperazin-1-yl)oxan-4-yl]methyl]-2-phenylsulfanylpyridine-3-carboxamide

C28H32N4O2S — CID 66553218

IUPACN-[[4-(4-phenylpiperazin-1-yl)oxan-4-yl]methyl]-2-phenylsulfanylpyridine-3-carboxamide
SMILESO=C(NCC1(N2CCN(c3ccccc3)CC2)CCOCC1)c1cccnc1Sc1ccccc1
InChIInChI=1S/C28H32N4O2S/c33-26(25-12-7-15-29-27(25)35-24-10-5-2-6-11-24)30-22-28(13-20-34-21-14-28)32-18-16-31(17-19-32)23-8-3-1-4-9-23/h1-12,15H,13-14,16-22H2,(H,30,33)
InChIKeyXREFXUCWSYMIOG-UHFFFAOYSA-N
MW488.66 g/mol
LogP4.33
Rot. Bonds7

About N-[[4-(4-phenylpiperazin-1-yl)oxan-4-yl]methyl]-2-phenylsulfanylpyridine-3-carboxamide

N-[[4-(4-phenylpiperazin-1-yl)oxan-4-yl]methyl]-2-phenylsulfanylpyridine-3-carboxamide (PubChem CID 66553218) has the molecular formula C28H32N4O2S and a molecular weight of 488.66 g/mol. Its IUPAC name is N-[[4-(4-phenylpiperazin-1-yl)oxan-4-yl]methyl]-2-phenylsulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-phenylpiperazin-1-yl)oxan-4-yl]methyl]-2-phenylsulfanylpyridine-3-carboxamide
PubChem CID66553218
Molecular FormulaC28H32N4O2S
Molecular Weight488.66 g/mol
Exact Mass488.22
IUPAC NameN-[[4-(4-phenylpiperazin-1-yl)oxan-4-yl]methyl]-2-phenylsulfanylpyridine-3-carboxamide
SMILESO=C(NCC1(N2CCN(c3ccccc3)CC2)CCOCC1)c1cccnc1Sc1ccccc1
InChIInChI=1S/C28H32N4O2S/c33-26(25-12-7-15-29-27(25)35-24-10-5-2-6-11-24)30-22-28(13-20-34-21-14-28)32-18-16-31(17-19-32)23-8-3-1-4-9-23/h1-12,15H,13-14,16-22H2,(H,30,33)
InChIKeyXREFXUCWSYMIOG-UHFFFAOYSA-N
XLogP4.33
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.66
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2-morpholin-4-yl-4-pyridinyl)methyl]-2-phenylsulfanylpyridine-3-carboxamide
CID 32587833
2-phenylsulfanyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]pyridine-3-carboxamide
CID 18153772
(2-phenylsulfanyl-3-pyridinyl)-pyrrolidin-1-ylmethanone
CID 78774467
2-phenylsulfanyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]pyridine-3-carboxamide
CID 55692390
2-chloro-N-[(4-methyloxan-4-yl)methyl]pyridine-3-carboxamide
CID 103742502
N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-phenylsulfanylpyridine-3-carboxamide
CID 34672602
N-hexyl-2-phenylsulfanylpyridine-3-carboxamide
CID 32647200
N-(3-hydroxybutyl)-2-phenylsulfanylpyridine-3-carboxamide
CID 111428918
[4-(4-phenylpiperazin-1-yl)oxan-4-yl]methanamine
CID 43608688
4-chloro-N-[(4-piperidin-1-yloxan-4-yl)methyl]pyridine-2-carboxamide
CID 136524945
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-phenylsulfanylpyridine-3-carboxamide
CID 38220831
1-(4-phenylpiperazin-1-yl)-2-(3-phenylsulfanylpyrazin-2-yl)sulfanylethanone
CID 46392419

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-phenylpiperazin-1-yl)oxan-4-yl]methyl]-2-phenylsulfanylpyridine-3-carboxamide?
The IUPAC name of N-[[4-(4-phenylpiperazin-1-yl)oxan-4-yl]methyl]-2-phenylsulfanylpyridine-3-carboxamide (CID 66553218) is N-[[4-(4-phenylpiperazin-1-yl)oxan-4-yl]methyl]-2-phenylsulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-[[4-(4-phenylpiperazin-1-yl)oxan-4-yl]methyl]-2-phenylsulfanylpyridine-3-carboxamide?
The canonical SMILES for N-[[4-(4-phenylpiperazin-1-yl)oxan-4-yl]methyl]-2-phenylsulfanylpyridine-3-carboxamide is O=C(NCC1(N2CCN(c3ccccc3)CC2)CCOCC1)c1cccnc1Sc1ccccc1.
What is the InChIKey of N-[[4-(4-phenylpiperazin-1-yl)oxan-4-yl]methyl]-2-phenylsulfanylpyridine-3-carboxamide?
The InChIKey is XREFXUCWSYMIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2S/c33-26(25-12-7-15-29-27(25)35-24-10-5-2-6-11-24)30-22-28(13-20-34-21-14-28)32-18-16-31(17-19-32)23-8-3-1-4-9-23/h1-12,15H,13-14,16-22H2,(H,30,33).
What are the key properties of N-[[4-(4-phenylpiperazin-1-yl)oxan-4-yl]methyl]-2-phenylsulfanylpyridine-3-carboxamide?
N-[[4-(4-phenylpiperazin-1-yl)oxan-4-yl]methyl]-2-phenylsulfanylpyridine-3-carboxamide has a molecular weight of 488.66 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-phenylpiperazin-1-yl)oxan-4-yl]methyl]-2-phenylsulfanylpyridine-3-carboxamide is sourced from PubChem (CID 66553218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).