N-[3-[[[2-(pyridin-2-ylmethylsulfanyl)acetyl]amino]methyl]phenyl]cyclopentanecarboxamide

C21H25N3O2S — CID 55948883

IUPACN-[3-[[[2-(pyridin-2-ylmethylsulfanyl)acetyl]amino]methyl]phenyl]cyclopentanecarboxamide
SMILESO=C(CSCc1ccccn1)NCc1cccc(NC(=O)C2CCCC2)c1
InChIInChI=1S/C21H25N3O2S/c25-20(15-27-14-19-9-3-4-11-22-19)23-13-16-6-5-10-18(12-16)24-21(26)17-7-1-2-8-17/h3-6,9-12,17H,1-2,7-8,13-15H2,(H,23,25)(H,24,26)
InChIKeyPQGJJAGZDBIJBG-UHFFFAOYSA-N
MW383.52 g/mol
LogP3.76
Rot. Bonds8

About N-[3-[[[2-(pyridin-2-ylmethylsulfanyl)acetyl]amino]methyl]phenyl]cyclopentanecarboxamide

N-[3-[[[2-(pyridin-2-ylmethylsulfanyl)acetyl]amino]methyl]phenyl]cyclopentanecarboxamide (PubChem CID 55948883) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is N-[3-[[[2-(pyridin-2-ylmethylsulfanyl)acetyl]amino]methyl]phenyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[3-[[[2-(pyridin-2-ylmethylsulfanyl)acetyl]amino]methyl]phenyl]cyclopentanecarboxamide
PubChem CID55948883
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC NameN-[3-[[[2-(pyridin-2-ylmethylsulfanyl)acetyl]amino]methyl]phenyl]cyclopentanecarboxamide
SMILESO=C(CSCc1ccccn1)NCc1cccc(NC(=O)C2CCCC2)c1
InChIInChI=1S/C21H25N3O2S/c25-20(15-27-14-19-9-3-4-11-22-19)23-13-16-6-5-10-18(12-16)24-21(26)17-7-1-2-8-17/h3-6,9-12,17H,1-2,7-8,13-15H2,(H,23,25)(H,24,26)
InChIKeyPQGJJAGZDBIJBG-UHFFFAOYSA-N
XLogP3.76
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide
CID 110969138
N-[3-(ethylaminomethyl)phenyl]-2-(pyridin-2-ylmethylsulfanyl)acetamide
CID 119438197
N-[3-[[[2-(trifluoromethylsulfanyl)acetyl]amino]methyl]phenyl]cyclopentanecarboxamide
CID 55894428
N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]benzo[f]quinoline-5-carboxamide
CID 55893796
N-[3-[[[2-(4-aminophenyl)acetyl]amino]methyl]phenyl]cyclohexanecarboxamide;hydrochloride
CID 119738924
N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]piperidine-4-carboxamide;hydrochloride
CID 119299314
N-[3-[[(3-amino-3-phenylpropanoyl)amino]methyl]phenyl]cyclohexanecarboxamide
CID 119950296
N-[3-[[(1-aminocyclopropanecarbonyl)amino]methyl]phenyl]cyclobutanecarboxamide
CID 119710727
2-[[3-(cyclopentanecarbonylamino)phenyl]methylcarbamoyl]pyridine-4-carboxylic acid
CID 122055351
N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119299320
N-[3-[[(2-amino-2-phenylacetyl)amino]methyl]phenyl]cyclopentanecarboxamide
CID 119299327
N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-2-(pyridin-2-ylmethylsulfanyl)acetamide
CID 48626554

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[2-(pyridin-2-ylmethylsulfanyl)acetyl]amino]methyl]phenyl]cyclopentanecarboxamide?
The IUPAC name of N-[3-[[[2-(pyridin-2-ylmethylsulfanyl)acetyl]amino]methyl]phenyl]cyclopentanecarboxamide (CID 55948883) is N-[3-[[[2-(pyridin-2-ylmethylsulfanyl)acetyl]amino]methyl]phenyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[3-[[[2-(pyridin-2-ylmethylsulfanyl)acetyl]amino]methyl]phenyl]cyclopentanecarboxamide?
The canonical SMILES for N-[3-[[[2-(pyridin-2-ylmethylsulfanyl)acetyl]amino]methyl]phenyl]cyclopentanecarboxamide is O=C(CSCc1ccccn1)NCc1cccc(NC(=O)C2CCCC2)c1.
What is the InChIKey of N-[3-[[[2-(pyridin-2-ylmethylsulfanyl)acetyl]amino]methyl]phenyl]cyclopentanecarboxamide?
The InChIKey is PQGJJAGZDBIJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c25-20(15-27-14-19-9-3-4-11-22-19)23-13-16-6-5-10-18(12-16)24-21(26)17-7-1-2-8-17/h3-6,9-12,17H,1-2,7-8,13-15H2,(H,23,25)(H,24,26).
What are the key properties of N-[3-[[[2-(pyridin-2-ylmethylsulfanyl)acetyl]amino]methyl]phenyl]cyclopentanecarboxamide?
N-[3-[[[2-(pyridin-2-ylmethylsulfanyl)acetyl]amino]methyl]phenyl]cyclopentanecarboxamide has a molecular weight of 383.52 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[2-(pyridin-2-ylmethylsulfanyl)acetyl]amino]methyl]phenyl]cyclopentanecarboxamide is sourced from PubChem (CID 55948883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).