butane;formaldehyde;N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide

C26H39N3O3S — CID 143049208

IUPACbutane;formaldehyde;N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide
SMILESC=O.C=O.CCCC.CSc1ncccc1C(=O)NCC1(c2ccccc2)CCN(C)CC1
InChIInChI=1S/C20H25N3OS.C4H10.2CH2O/c1-23-13-10-20(11-14-23,16-7-4-3-5-8-16)15-22-18(24)17-9-6-12-21-19(17)25-2;1-3-4-2;2*1-2/h3-9,12H,10-11,13-15H2,1-2H3,(H,22,24);3-4H2,1-2H3;2*1H2
InChIKeyNMSYTKKQPVDTGW-UHFFFAOYSA-N
MW473.68 g/mol
LogP4.63
Rot. Bonds6

About butane;formaldehyde;N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide

butane;formaldehyde;N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide (PubChem CID 143049208) has the molecular formula C26H39N3O3S and a molecular weight of 473.68 g/mol. Its IUPAC name is butane;formaldehyde;N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide.

Molecular Properties

Compound Namebutane;formaldehyde;N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide
PubChem CID143049208
Molecular FormulaC26H39N3O3S
Molecular Weight473.68 g/mol
Exact Mass473.27
IUPAC Namebutane;formaldehyde;N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide
SMILESC=O.C=O.CCCC.CSc1ncccc1C(=O)NCC1(c2ccccc2)CCN(C)CC1
InChIInChI=1S/C20H25N3OS.C4H10.2CH2O/c1-23-13-10-20(11-14-23,16-7-4-3-5-8-16)15-22-18(24)17-9-6-12-21-19(17)25-2;1-3-4-2;2*1-2/h3-9,12H,10-11,13-15H2,1-2H3,(H,22,24);3-4H2,1-2H3;2*1H2
InChIKeyNMSYTKKQPVDTGW-UHFFFAOYSA-N
XLogP4.63
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.68
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of butane;formaldehyde;N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide?
The IUPAC name of butane;formaldehyde;N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide (CID 143049208) is butane;formaldehyde;N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide.
What is the SMILES notation for butane;formaldehyde;N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide?
The canonical SMILES for butane;formaldehyde;N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide is C=O.C=O.CCCC.CSc1ncccc1C(=O)NCC1(c2ccccc2)CCN(C)CC1.
What is the InChIKey of butane;formaldehyde;N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide?
The InChIKey is NMSYTKKQPVDTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3OS.C4H10.2CH2O/c1-23-13-10-20(11-14-23,16-7-4-3-5-8-16)15-22-18(24)17-9-6-12-21-19(17)25-2;1-3-4-2;2*1-2/h3-9,12H,10-11,13-15H2,1-2H3,(H,22,24);3-4H2,1-2H3;2*1H2.
What are the key properties of butane;formaldehyde;N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide?
butane;formaldehyde;N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide has a molecular weight of 473.68 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butane;formaldehyde;N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide is sourced from PubChem (CID 143049208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).