(3S)-N-[4-(furan-2-yl)phenyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxamide

C22H24N4O2S — CID 94909017

IUPAC(3S)-N-[4-(furan-2-yl)phenyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxamide
SMILESCSc1ncc(CN2CCC[C@H](C(=O)Nc3ccc(-c4ccco4)cc3)C2)cn1
InChIInChI=1S/C22H24N4O2S/c1-29-22-23-12-16(13-24-22)14-26-10-2-4-18(15-26)21(27)25-19-8-6-17(7-9-19)20-5-3-11-28-20/h3,5-9,11-13,18H,2,4,10,14-15H2,1H3,(H,25,27)/t18-/m0/s1
InChIKeyNALLEZXLFGHVOL-SFHVURJKSA-N
MW408.53 g/mol
LogP4.31
Rot. Bonds6

About (3S)-N-[4-(furan-2-yl)phenyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxamide

(3S)-N-[4-(furan-2-yl)phenyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxamide (PubChem CID 94909017) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is (3S)-N-[4-(furan-2-yl)phenyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[4-(furan-2-yl)phenyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxamide
PubChem CID94909017
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name(3S)-N-[4-(furan-2-yl)phenyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxamide
SMILESCSc1ncc(CN2CCC[C@H](C(=O)Nc3ccc(-c4ccco4)cc3)C2)cn1
InChIInChI=1S/C22H24N4O2S/c1-29-22-23-12-16(13-24-22)14-26-10-2-4-18(15-26)21(27)25-19-8-6-17(7-9-19)20-5-3-11-28-20/h3,5-9,11-13,18H,2,4,10,14-15H2,1H3,(H,25,27)/t18-/m0/s1
InChIKeyNALLEZXLFGHVOL-SFHVURJKSA-N
XLogP4.31
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3,4-difluorophenyl)methyl]-N-[4-(furan-2-yl)phenyl]piperidine-3-carboxamide
CID 162659444
(3R)-N-[4-(furan-2-yl)phenyl]-1-(3-methylsulfanylpropyl)piperidine-3-carboxamide
CID 42191121
N-[4-(furan-2-yl)phenyl]-1-[(2-hydroxyphenyl)methyl]piperidine-3-carboxamide
CID 45175122
(3S)-N-[4-(furan-2-yl)phenyl]-1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide
CID 25374621
(3R)-N-[4-(furan-2-yl)phenyl]-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidine-3-carboxamide
CID 42526517
1-(furan-2-ylmethyl)-N-[4-(3-methoxyphenyl)phenyl]piperidine-3-carboxamide
CID 24790060
[1-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]piperidin-3-yl]-phenylmethanone
CID 56917412
N-[3-(3-methylphenyl)phenyl]-1-[(2-methylpyrimidin-5-yl)methyl]piperidine-3-carboxamide
CID 45253222
(3R)-N-[4-(furan-2-yl)phenyl]-1-(2-oxo-2-phenylacetyl)piperidine-3-carboxamide
CID 42348707
N-[4-(2-methylimidazol-1-yl)phenyl]-1-[(2-methylpyrimidin-5-yl)methyl]piperidine-3-carboxamide
CID 24790225
N-(4-bromophenyl)-1-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 43919529
1-benzyl-N-(6-morpholin-4-yl-3-pyridinyl)piperidine-3-carboxamide
CID 55986688

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-(furan-2-yl)phenyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[4-(furan-2-yl)phenyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxamide (CID 94909017) is (3S)-N-[4-(furan-2-yl)phenyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[4-(furan-2-yl)phenyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[4-(furan-2-yl)phenyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxamide is CSc1ncc(CN2CCC[C@H](C(=O)Nc3ccc(-c4ccco4)cc3)C2)cn1.
What is the InChIKey of (3S)-N-[4-(furan-2-yl)phenyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxamide?
The InChIKey is NALLEZXLFGHVOL-SFHVURJKSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-29-22-23-12-16(13-24-22)14-26-10-2-4-18(15-26)21(27)25-19-8-6-17(7-9-19)20-5-3-11-28-20/h3,5-9,11-13,18H,2,4,10,14-15H2,1H3,(H,25,27)/t18-/m0/s1.
What are the key properties of (3S)-N-[4-(furan-2-yl)phenyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxamide?
(3S)-N-[4-(furan-2-yl)phenyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxamide has a molecular weight of 408.53 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-(furan-2-yl)phenyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 94909017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).