N-[4-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide

C25H28FN3O3S — CID 20954919

IUPACN-[4-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILESO=C(Nc1ccc(C(=O)NCC2CCN(Cc3ccccc3F)CC2)cc1)C1=CSCCO1
InChIInChI=1S/C25H28FN3O3S/c26-22-4-2-1-3-20(22)16-29-11-9-18(10-12-29)15-27-24(30)19-5-7-21(8-6-19)28-25(31)23-17-33-14-13-32-23/h1-8,17-18H,9-16H2,(H,27,30)(H,28,31)
InChIKeyUIHFOPBBYVFKPK-UHFFFAOYSA-N
MW469.58 g/mol
LogP4.01
Rot. Bonds7

About N-[4-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide

N-[4-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide (PubChem CID 20954919) has the molecular formula C25H28FN3O3S and a molecular weight of 469.58 g/mol. Its IUPAC name is N-[4-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide.

Molecular Properties

Compound NameN-[4-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
PubChem CID20954919
Molecular FormulaC25H28FN3O3S
Molecular Weight469.58 g/mol
Exact Mass469.18
IUPAC NameN-[4-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILESO=C(Nc1ccc(C(=O)NCC2CCN(Cc3ccccc3F)CC2)cc1)C1=CSCCO1
InChIInChI=1S/C25H28FN3O3S/c26-22-4-2-1-3-20(22)16-29-11-9-18(10-12-29)15-27-24(30)19-5-7-21(8-6-19)28-25(31)23-17-33-14-13-32-23/h1-8,17-18H,9-16H2,(H,27,30)(H,28,31)
InChIKeyUIHFOPBBYVFKPK-UHFFFAOYSA-N
XLogP4.01
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide with MolForge

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Related Compounds

N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]thiolane-2-carboxamide
CID 71991294
N-[2-[(2-fluorophenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 20955064
N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-1,2-thiazole-4-carboxamide
CID 86786241
1-(3,4-dimethylphenyl)-3-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]urea
CID 22430495
N-[4-[(4-ethylphenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 20954918
4-N-phenyl-1-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]benzene-1,4-dicarboxamide
CID 167930415
N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-(1-hydroxycyclopentyl)acetamide
CID 75423564
1-(2,4-difluorophenyl)-3-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]urea
CID 15989563
N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-5-methyl-4-oxopyrazolo[1,5-a]quinoxaline-7-carboxamide
CID 53186556
N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]benzamide
CID 46324731
N-[(1R,2S)-2-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]cyclopentyl]pyridine-4-carboxamide
CID 91912947
N-(4-cyclopentyloxyphenyl)-1-[(2-fluorophenyl)methyl]piperidine-4-carboxamide
CID 46775304

Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The IUPAC name of N-[4-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide (CID 20954919) is N-[4-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide.
What is the SMILES notation for N-[4-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The canonical SMILES for N-[4-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide is O=C(Nc1ccc(C(=O)NCC2CCN(Cc3ccccc3F)CC2)cc1)C1=CSCCO1.
What is the InChIKey of N-[4-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The InChIKey is UIHFOPBBYVFKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O3S/c26-22-4-2-1-3-20(22)16-29-11-9-18(10-12-29)15-27-24(30)19-5-7-21(8-6-19)28-25(31)23-17-33-14-13-32-23/h1-8,17-18H,9-16H2,(H,27,30)(H,28,31).
What are the key properties of N-[4-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
N-[4-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide has a molecular weight of 469.58 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide is sourced from PubChem (CID 20954919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).