1-[3-[[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide

C21H30N6OS — CID 111957361

IUPAC1-[3-[[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
SMILESCCc1ccc(CN/C(=N\C)NCc2cccnc2N2CCCC(C(N)=O)C2)s1
InChIInChI=1S/C21H30N6OS/c1-3-17-8-9-18(29-17)13-26-21(23-2)25-12-15-6-4-10-24-20(15)27-11-5-7-16(14-27)19(22)28/h4,6,8-10,16H,3,5,7,11-14H2,1-2H3,(H2,22,28)(H2,23,25,26)
InChIKeyDPAIJANIXIBPBB-UHFFFAOYSA-N
MW414.58 g/mol
LogP2.27
Rot. Bonds7

About 1-[3-[[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide

1-[3-[[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide (PubChem CID 111957361) has the molecular formula C21H30N6OS and a molecular weight of 414.58 g/mol. Its IUPAC name is 1-[3-[[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[3-[[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
PubChem CID111957361
Molecular FormulaC21H30N6OS
Molecular Weight414.58 g/mol
Exact Mass414.22
IUPAC Name1-[3-[[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
SMILESCCc1ccc(CN/C(=N\C)NCc2cccnc2N2CCCC(C(N)=O)C2)s1
InChIInChI=1S/C21H30N6OS/c1-3-17-8-9-18(29-17)13-26-21(23-2)25-12-15-6-4-10-24-20(15)27-11-5-7-16(14-27)19(22)28/h4,6,8-10,16H,3,5,7,11-14H2,1-2H3,(H2,22,28)(H2,23,25,26)
InChIKeyDPAIJANIXIBPBB-UHFFFAOYSA-N
XLogP2.27
TPSA95.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide
CID 111531436
1-[3-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 111226091
1-[3-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 111891233
1-[3-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 111180081
1-[3-[[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 110945604
1-[3-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide
CID 111183123
1-[3-[[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 111191986
1-[3-[[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide
CID 111568170
1-[3-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide
CID 111172434
1-[3-[[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 111855182
1-[3-[[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide
CID 111575734
1-[3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide
CID 111249662

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide?
The IUPAC name of 1-[3-[[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide (CID 111957361) is 1-[3-[[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[3-[[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[3-[[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide is CCc1ccc(CN/C(=N\C)NCc2cccnc2N2CCCC(C(N)=O)C2)s1.
What is the InChIKey of 1-[3-[[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide?
The InChIKey is DPAIJANIXIBPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6OS/c1-3-17-8-9-18(29-17)13-26-21(23-2)25-12-15-6-4-10-24-20(15)27-11-5-7-16(14-27)19(22)28/h4,6,8-10,16H,3,5,7,11-14H2,1-2H3,(H2,22,28)(H2,23,25,26).
What are the key properties of 1-[3-[[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide?
1-[3-[[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide has a molecular weight of 414.58 g/mol, XLogP of 2.27, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide is sourced from PubChem (CID 111957361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).