1-[[3-[[(4-methylsulfanylphenyl)methylcarbamoylamino]methyl]phenyl]methyl]piperidine-3-carboxamide

C23H30N4O2S — CID 86900668

IUPAC1-[[3-[[(4-methylsulfanylphenyl)methylcarbamoylamino]methyl]phenyl]methyl]piperidine-3-carboxamide
SMILESCSc1ccc(CNC(=O)NCc2cccc(CN3CCCC(C(N)=O)C3)c2)cc1
InChIInChI=1S/C23H30N4O2S/c1-30-21-9-7-17(8-10-21)13-25-23(29)26-14-18-4-2-5-19(12-18)15-27-11-3-6-20(16-27)22(24)28/h2,4-5,7-10,12,20H,3,6,11,13-16H2,1H3,(H2,24,28)(H2,25,26,29)
InChIKeyDSZUAQGLJWXUAC-UHFFFAOYSA-N
MW426.59 g/mol
LogP3.11
Rot. Bonds8

About 1-[[3-[[(4-methylsulfanylphenyl)methylcarbamoylamino]methyl]phenyl]methyl]piperidine-3-carboxamide

1-[[3-[[(4-methylsulfanylphenyl)methylcarbamoylamino]methyl]phenyl]methyl]piperidine-3-carboxamide (PubChem CID 86900668) has the molecular formula C23H30N4O2S and a molecular weight of 426.59 g/mol. Its IUPAC name is 1-[[3-[[(4-methylsulfanylphenyl)methylcarbamoylamino]methyl]phenyl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[[3-[[(4-methylsulfanylphenyl)methylcarbamoylamino]methyl]phenyl]methyl]piperidine-3-carboxamide
PubChem CID86900668
Molecular FormulaC23H30N4O2S
Molecular Weight426.59 g/mol
Exact Mass426.21
IUPAC Name1-[[3-[[(4-methylsulfanylphenyl)methylcarbamoylamino]methyl]phenyl]methyl]piperidine-3-carboxamide
SMILESCSc1ccc(CNC(=O)NCc2cccc(CN3CCCC(C(N)=O)C3)c2)cc1
InChIInChI=1S/C23H30N4O2S/c1-30-21-9-7-17(8-10-21)13-25-23(29)26-14-18-4-2-5-19(12-18)15-27-11-3-6-20(16-27)22(24)28/h2,4-5,7-10,12,20H,3,6,11,13-16H2,1H3,(H2,24,28)(H2,25,26,29)
InChIKeyDSZUAQGLJWXUAC-UHFFFAOYSA-N
XLogP3.11
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[3-[[(4-ethylphenyl)methylamino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 119125867
1-[[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 119877009
1-[[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;dihydrochloride
CID 119877008
1-[[3-[(prop-2-enoylamino)methyl]phenyl]methyl]piperidine-3-carboxamide
CID 154865397
1-[[3-[(prop-2-enoxycarbamoylamino)methyl]phenyl]methyl]piperidine-3-carboxamide
CID 166236592
1-[[3-[[[2-(cyclopentanecarbonylamino)acetyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 86900740
1-[[3-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 119877013
1-[[3-[[(2-tert-butyl-1,3-thiazol-4-yl)methylcarbamoylamino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 86900678
1-[[3-[[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 111109672
1-[[3-[[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 120636131
1-[[3-[[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111759508
1-[[3-[[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 111760775

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[(4-methylsulfanylphenyl)methylcarbamoylamino]methyl]phenyl]methyl]piperidine-3-carboxamide?
The IUPAC name of 1-[[3-[[(4-methylsulfanylphenyl)methylcarbamoylamino]methyl]phenyl]methyl]piperidine-3-carboxamide (CID 86900668) is 1-[[3-[[(4-methylsulfanylphenyl)methylcarbamoylamino]methyl]phenyl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[[3-[[(4-methylsulfanylphenyl)methylcarbamoylamino]methyl]phenyl]methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[[3-[[(4-methylsulfanylphenyl)methylcarbamoylamino]methyl]phenyl]methyl]piperidine-3-carboxamide is CSc1ccc(CNC(=O)NCc2cccc(CN3CCCC(C(N)=O)C3)c2)cc1.
What is the InChIKey of 1-[[3-[[(4-methylsulfanylphenyl)methylcarbamoylamino]methyl]phenyl]methyl]piperidine-3-carboxamide?
The InChIKey is DSZUAQGLJWXUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2S/c1-30-21-9-7-17(8-10-21)13-25-23(29)26-14-18-4-2-5-19(12-18)15-27-11-3-6-20(16-27)22(24)28/h2,4-5,7-10,12,20H,3,6,11,13-16H2,1H3,(H2,24,28)(H2,25,26,29).
What are the key properties of 1-[[3-[[(4-methylsulfanylphenyl)methylcarbamoylamino]methyl]phenyl]methyl]piperidine-3-carboxamide?
1-[[3-[[(4-methylsulfanylphenyl)methylcarbamoylamino]methyl]phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 426.59 g/mol, XLogP of 3.11, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[(4-methylsulfanylphenyl)methylcarbamoylamino]methyl]phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 86900668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).