(2S)-N-[[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]-2-(phenylcarbamoylamino)pentanediamide

C26H35N5O3S — CID 508959

IUPAC(2S)-N-[[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]-2-(phenylcarbamoylamino)pentanediamide
SMILESCSc1ccc(CN2CCC(CNC(=O)[C@H](CCC(N)=O)NC(=O)Nc3ccccc3)CC2)cc1
InChIInChI=1S/C26H35N5O3S/c1-35-22-9-7-20(8-10-22)18-31-15-13-19(14-16-31)17-28-25(33)23(11-12-24(27)32)30-26(34)29-21-5-3-2-4-6-21/h2-10,19,23H,11-18H2,1H3,(H2,27,32)(H,28,33)(H2,29,30,34)/t23-/m0/s1
InChIKeyQWWBCIIZIGPBDJ-QHCPKHFHSA-N
MW497.67 g/mol
LogP3.19
Rot. Bonds11

About (2S)-N-[[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]-2-(phenylcarbamoylamino)pentanediamide

(2S)-N-[[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]-2-(phenylcarbamoylamino)pentanediamide (PubChem CID 508959) has the molecular formula C26H35N5O3S and a molecular weight of 497.67 g/mol. Its IUPAC name is (2S)-N-[[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]-2-(phenylcarbamoylamino)pentanediamide.

Molecular Properties

Compound Name(2S)-N-[[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]-2-(phenylcarbamoylamino)pentanediamide
PubChem CID508959
Molecular FormulaC26H35N5O3S
Molecular Weight497.67 g/mol
Exact Mass497.25
IUPAC Name(2S)-N-[[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]-2-(phenylcarbamoylamino)pentanediamide
SMILESCSc1ccc(CN2CCC(CNC(=O)[C@H](CCC(N)=O)NC(=O)Nc3ccccc3)CC2)cc1
InChIInChI=1S/C26H35N5O3S/c1-35-22-9-7-20(8-10-22)18-31-15-13-19(14-16-31)17-28-25(33)23(11-12-24(27)32)30-26(34)29-21-5-3-2-4-6-21/h2-10,19,23H,11-18H2,1H3,(H2,27,32)(H,28,33)(H2,29,30,34)/t23-/m0/s1
InChIKeyQWWBCIIZIGPBDJ-QHCPKHFHSA-N
XLogP3.19
TPSA116.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.67
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]-2-(phenylcarbamoylamino)pentanediamide with MolForge

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Related Compounds

2-amino-N-[[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]acetamide
CID 18426261
N-[(1-benzylpiperidin-4-yl)methyl]-N'-(3-methylsulfanylphenyl)oxamide
CID 16886848
(2S)-2-amino-N-[(1-benzylpiperidin-4-yl)methyl]-3-methylbutanamide
CID 66565315
5-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-2-N-phenyl-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353976
1-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(3-methylsulfanylphenyl)urea
CID 23609187
(2S)-2-amino-N-[(1-benzylpiperidin-4-yl)methyl]-4-methylpentanamide;dihydrochloride
CID 119864228
N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-1-oxopropan-2-yl]benzamide
CID 508768
(2S)-4-amino-2-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 63716227
tert-butyl N-[1-[(1-benzylpiperidin-4-yl)methylamino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamate
CID 18173426
1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(4-ethylphenyl)urea
CID 23609169
(2R)-5-amino-2-[(1-methylpiperidin-4-yl)methylcarbamoylamino]-5-oxopentanoic acid
CID 107830775
1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-(4-methoxyphenyl)urea
CID 22430447

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]-2-(phenylcarbamoylamino)pentanediamide?
The IUPAC name of (2S)-N-[[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]-2-(phenylcarbamoylamino)pentanediamide (CID 508959) is (2S)-N-[[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]-2-(phenylcarbamoylamino)pentanediamide.
What is the SMILES notation for (2S)-N-[[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]-2-(phenylcarbamoylamino)pentanediamide?
The canonical SMILES for (2S)-N-[[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]-2-(phenylcarbamoylamino)pentanediamide is CSc1ccc(CN2CCC(CNC(=O)[C@H](CCC(N)=O)NC(=O)Nc3ccccc3)CC2)cc1.
What is the InChIKey of (2S)-N-[[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]-2-(phenylcarbamoylamino)pentanediamide?
The InChIKey is QWWBCIIZIGPBDJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H35N5O3S/c1-35-22-9-7-20(8-10-22)18-31-15-13-19(14-16-31)17-28-25(33)23(11-12-24(27)32)30-26(34)29-21-5-3-2-4-6-21/h2-10,19,23H,11-18H2,1H3,(H2,27,32)(H,28,33)(H2,29,30,34)/t23-/m0/s1.
What are the key properties of (2S)-N-[[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]-2-(phenylcarbamoylamino)pentanediamide?
(2S)-N-[[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]-2-(phenylcarbamoylamino)pentanediamide has a molecular weight of 497.67 g/mol, XLogP of 3.19, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]-2-(phenylcarbamoylamino)pentanediamide is sourced from PubChem (CID 508959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).