1-[3-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide

C19H32N6OS — CID 111626458

IUPAC1-[3-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
SMILESC/N=C(\NCCCCSC)NCc1cccnc1N1CCC(C(N)=O)CC1
InChIInChI=1S/C19H32N6OS/c1-21-19(23-9-3-4-13-27-2)24-14-16-6-5-10-22-18(16)25-11-7-15(8-12-25)17(20)26/h5-6,10,15H,3-4,7-9,11-14H2,1-2H3,(H2,20,26)(H2,21,23,24)
InChIKeySYTXCMWIDVXKFR-UHFFFAOYSA-N
MW392.57 g/mol
LogP1.59
Rot. Bonds9

About 1-[3-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide

1-[3-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide (PubChem CID 111626458) has the molecular formula C19H32N6OS and a molecular weight of 392.57 g/mol. Its IUPAC name is 1-[3-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
PubChem CID111626458
Molecular FormulaC19H32N6OS
Molecular Weight392.57 g/mol
Exact Mass392.24
IUPAC Name1-[3-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
SMILESC/N=C(\NCCCCSC)NCc1cccnc1N1CCC(C(N)=O)CC1
InChIInChI=1S/C19H32N6OS/c1-21-19(23-9-3-4-13-27-2)24-14-16-6-5-10-22-18(16)25-11-7-15(8-12-25)17(20)26/h5-6,10,15H,3-4,7-9,11-14H2,1-2H3,(H2,20,26)(H2,21,23,24)
InChIKeySYTXCMWIDVXKFR-UHFFFAOYSA-N
XLogP1.59
TPSA95.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 111418159
1-[3-[[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 111635995
1-[3-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 111244267
1-[3-[[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 110992163
1-[3-[[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 111575157
1-[3-[[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
CID 111641923
1-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 111420655
1-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
CID 111420654
1-[3-[[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
CID 111947908
1-[3-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 111226091
1-[3-[[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 111584476
1-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
CID 111019374

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide?
The IUPAC name of 1-[3-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide (CID 111626458) is 1-[3-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[3-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide is C/N=C(\NCCCCSC)NCc1cccnc1N1CCC(C(N)=O)CC1.
What is the InChIKey of 1-[3-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide?
The InChIKey is SYTXCMWIDVXKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N6OS/c1-21-19(23-9-3-4-13-27-2)24-14-16-6-5-10-22-18(16)25-11-7-15(8-12-25)17(20)26/h5-6,10,15H,3-4,7-9,11-14H2,1-2H3,(H2,20,26)(H2,21,23,24).
What are the key properties of 1-[3-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide?
1-[3-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide has a molecular weight of 392.57 g/mol, XLogP of 1.59, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide is sourced from PubChem (CID 111626458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).