tert-butyl 4-(5-methanimidoyl-4-propyl-6-sulfanylidene-1H-pyridin-2-yl)piperidine-1-carboxylate

C19H29N3O2S — CID 142840282

IUPACtert-butyl 4-(5-methanimidoyl-4-propyl-6-sulfanylidene-1H-pyridin-2-yl)piperidine-1-carboxylate
SMILES[H]/N=C/c1c(CCC)cc(C2CCN(C(=O)OC(C)(C)C)CC2)[nH]c1=S
InChIInChI=1S/C19H29N3O2S/c1-5-6-14-11-16(21-17(25)15(14)12-20)13-7-9-22(10-8-13)18(23)24-19(2,3)4/h11-13,20H,5-10H2,1-4H3,(H,21,25)/b20-12+
InChIKeyJHJLSAUOXAOMKK-UDWIEESQSA-N
MW363.53 g/mol
LogP4.81
Rot. Bonds4

About tert-butyl 4-(5-methanimidoyl-4-propyl-6-sulfanylidene-1H-pyridin-2-yl)piperidine-1-carboxylate

tert-butyl 4-(5-methanimidoyl-4-propyl-6-sulfanylidene-1H-pyridin-2-yl)piperidine-1-carboxylate (PubChem CID 142840282) has the molecular formula C19H29N3O2S and a molecular weight of 363.53 g/mol. Its IUPAC name is tert-butyl 4-(5-methanimidoyl-4-propyl-6-sulfanylidene-1H-pyridin-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-methanimidoyl-4-propyl-6-sulfanylidene-1H-pyridin-2-yl)piperidine-1-carboxylate
PubChem CID142840282
Molecular FormulaC19H29N3O2S
Molecular Weight363.53 g/mol
Exact Mass363.20
IUPAC Nametert-butyl 4-(5-methanimidoyl-4-propyl-6-sulfanylidene-1H-pyridin-2-yl)piperidine-1-carboxylate
SMILES[H]/N=C/c1c(CCC)cc(C2CCN(C(=O)OC(C)(C)C)CC2)[nH]c1=S
InChIInChI=1S/C19H29N3O2S/c1-5-6-14-11-16(21-17(25)15(14)12-20)13-7-9-22(10-8-13)18(23)24-19(2,3)4/h11-13,20H,5-10H2,1-4H3,(H,21,25)/b20-12+
InChIKeyJHJLSAUOXAOMKK-UDWIEESQSA-N
XLogP4.81
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.53
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[4-bromo-5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate
CID 137255720
tert-butyl 4-methoxypiperidine-1-carboxylate;ethane;ethanimine
CID 143937940
tert-butyl 4-[(6-chloro-5-methanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 58270352
tert-butyl 4-(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carboxylate
CID 132820170
tert-butyl 4-(2-iminoacetyl)piperidine-1-carboxylate
CID 91577025
tert-butyl 4-[2,5-dihydroxy-1-(2-oxoethyl)pyrrol-3-yl]piperidine-1-carboxylate
CID 57272527
tert-butyl 4-[[5-(4-fluorophenyl)sulfonyl-2-propylphenyl]sulfonylamino]piperidine-1-carboxylate
CID 57430429
tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
CID 27281787
tert-butyl 4-[3-(trifluoromethylsulfonyloxy)-1H-pyrazol-5-yl]piperidine-1-carboxylate
CID 23531038
tert-butyl 4-(3-amino-2-carbamoyl-4-propylthieno[2,3-b]pyridin-6-yl)piperidine-1-carboxylate
CID 23401059
tert-butyl 4-[4-(3-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate
CID 155715274
tert-butyl 4-[2-(2-hydroxy-5-nitro-4-propylphenyl)-2-oxoethyl]piperidine-1-carboxylate
CID 157227706

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-methanimidoyl-4-propyl-6-sulfanylidene-1H-pyridin-2-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-methanimidoyl-4-propyl-6-sulfanylidene-1H-pyridin-2-yl)piperidine-1-carboxylate (CID 142840282) is tert-butyl 4-(5-methanimidoyl-4-propyl-6-sulfanylidene-1H-pyridin-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-methanimidoyl-4-propyl-6-sulfanylidene-1H-pyridin-2-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-methanimidoyl-4-propyl-6-sulfanylidene-1H-pyridin-2-yl)piperidine-1-carboxylate is [H]/N=C/c1c(CCC)cc(C2CCN(C(=O)OC(C)(C)C)CC2)[nH]c1=S.
What is the InChIKey of tert-butyl 4-(5-methanimidoyl-4-propyl-6-sulfanylidene-1H-pyridin-2-yl)piperidine-1-carboxylate?
The InChIKey is JHJLSAUOXAOMKK-UDWIEESQSA-N. The full InChI is InChI=1S/C19H29N3O2S/c1-5-6-14-11-16(21-17(25)15(14)12-20)13-7-9-22(10-8-13)18(23)24-19(2,3)4/h11-13,20H,5-10H2,1-4H3,(H,21,25)/b20-12+.
What are the key properties of tert-butyl 4-(5-methanimidoyl-4-propyl-6-sulfanylidene-1H-pyridin-2-yl)piperidine-1-carboxylate?
tert-butyl 4-(5-methanimidoyl-4-propyl-6-sulfanylidene-1H-pyridin-2-yl)piperidine-1-carboxylate has a molecular weight of 363.53 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-methanimidoyl-4-propyl-6-sulfanylidene-1H-pyridin-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 142840282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).