tert-butyl 3-[(3-chloro-4-pyridinyl)methylamino]-5-oxo-4-(phenylcarbamothioyl)-2,6-dihydropyridine-1-carboxylate

C23H25ClN4O3S — CID 129246551

IUPACtert-butyl 3-[(3-chloro-4-pyridinyl)methylamino]-5-oxo-4-(phenylcarbamothioyl)-2,6-dihydropyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)C(C(=S)Nc2ccccc2)=C(NCc2ccncc2Cl)C1
InChIInChI=1S/C23H25ClN4O3S/c1-23(2,3)31-22(30)28-13-18(26-11-15-9-10-25-12-17(15)24)20(19(29)14-28)21(32)27-16-7-5-4-6-8-16/h4-10,12,26H,11,13-14H2,1-3H3,(H,27,32)
InChIKeyYXTUPSLROFEZFD-UHFFFAOYSA-N
MW473.00 g/mol
LogP4.34
Rot. Bonds5

About tert-butyl 3-[(3-chloro-4-pyridinyl)methylamino]-5-oxo-4-(phenylcarbamothioyl)-2,6-dihydropyridine-1-carboxylate

tert-butyl 3-[(3-chloro-4-pyridinyl)methylamino]-5-oxo-4-(phenylcarbamothioyl)-2,6-dihydropyridine-1-carboxylate (PubChem CID 129246551) has the molecular formula C23H25ClN4O3S and a molecular weight of 473.00 g/mol. Its IUPAC name is tert-butyl 3-[(3-chloro-4-pyridinyl)methylamino]-5-oxo-4-(phenylcarbamothioyl)-2,6-dihydropyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-chloro-4-pyridinyl)methylamino]-5-oxo-4-(phenylcarbamothioyl)-2,6-dihydropyridine-1-carboxylate
PubChem CID129246551
Molecular FormulaC23H25ClN4O3S
Molecular Weight473.00 g/mol
Exact Mass472.13
IUPAC Nametert-butyl 3-[(3-chloro-4-pyridinyl)methylamino]-5-oxo-4-(phenylcarbamothioyl)-2,6-dihydropyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)C(C(=S)Nc2ccccc2)=C(NCc2ccncc2Cl)C1
InChIInChI=1S/C23H25ClN4O3S/c1-23(2,3)31-22(30)28-13-18(26-11-15-9-10-25-12-17(15)24)20(19(29)14-28)21(32)27-16-7-5-4-6-8-16/h4-10,12,26H,11,13-14H2,1-3H3,(H,27,32)
InChIKeyYXTUPSLROFEZFD-UHFFFAOYSA-N
XLogP4.34
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.00
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[(4-chlorophenyl)carbamothioyl]-3-hydroxy-5-oxo-2,6-dihydropyridine-1-carboxylate
CID 169179944
5-oxo-N-phenyl-3-[[3-(trifluoromethyl)-4-pyridinyl]methylamino]-2H-thiopyran-4-carbothioamide
CID 129246328
tert-butyl N-[[5-oxo-4-(phenylcarbamothioyl)-3-(pyridin-4-ylmethylamino)cyclohex-3-en-1-yl]methyl]carbamate
CID 134582046
tert-butyl 3-ethyl-4-hydroxy-6-oxo-5-(phenylcarbamothioyl)-2,3-dihydropyridine-1-carboxylate
CID 162686940
6-oxo-N-phenyl-2-(pyridin-4-ylmethylamino)-4-(trifluoromethyl)cyclohexene-1-carbothioamide
CID 118606718
tert-butyl 3-[(2-chlorophenyl)methylamino]azetidine-1-carboxylate
CID 63302872
tert-butyl pyrrolidine-1-carboxylate;N-phenylacetamide
CID 162081451
N-[(3-chloro-4-pyridinyl)methyl]-2-(2-methoxyethyl)aniline
CID 102905183
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-3-ylpiperidine-4-carboxylic acid
CID 54382242
4-(1-anilinoethenyl)-1-benzyl-5-(pyridin-4-ylmethylamino)-2,6-dihydropyridin-3-one
CID 154977436
(3-chloro-4-pyridinyl)methylcarbamic acid
CID 176952397
tert-butyl 4-[(3-bromo-4-pyridinyl)methylamino]-5-[(3-chloro-2-methylphenyl)sulfanylcarbamoyl]-6-oxo-2,3-dihydropyridine-1-carboxylate
CID 170554394

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-chloro-4-pyridinyl)methylamino]-5-oxo-4-(phenylcarbamothioyl)-2,6-dihydropyridine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3-chloro-4-pyridinyl)methylamino]-5-oxo-4-(phenylcarbamothioyl)-2,6-dihydropyridine-1-carboxylate (CID 129246551) is tert-butyl 3-[(3-chloro-4-pyridinyl)methylamino]-5-oxo-4-(phenylcarbamothioyl)-2,6-dihydropyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-chloro-4-pyridinyl)methylamino]-5-oxo-4-(phenylcarbamothioyl)-2,6-dihydropyridine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-chloro-4-pyridinyl)methylamino]-5-oxo-4-(phenylcarbamothioyl)-2,6-dihydropyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC(=O)C(C(=S)Nc2ccccc2)=C(NCc2ccncc2Cl)C1.
What is the InChIKey of tert-butyl 3-[(3-chloro-4-pyridinyl)methylamino]-5-oxo-4-(phenylcarbamothioyl)-2,6-dihydropyridine-1-carboxylate?
The InChIKey is YXTUPSLROFEZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O3S/c1-23(2,3)31-22(30)28-13-18(26-11-15-9-10-25-12-17(15)24)20(19(29)14-28)21(32)27-16-7-5-4-6-8-16/h4-10,12,26H,11,13-14H2,1-3H3,(H,27,32).
What are the key properties of tert-butyl 3-[(3-chloro-4-pyridinyl)methylamino]-5-oxo-4-(phenylcarbamothioyl)-2,6-dihydropyridine-1-carboxylate?
tert-butyl 3-[(3-chloro-4-pyridinyl)methylamino]-5-oxo-4-(phenylcarbamothioyl)-2,6-dihydropyridine-1-carboxylate has a molecular weight of 473.00 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-chloro-4-pyridinyl)methylamino]-5-oxo-4-(phenylcarbamothioyl)-2,6-dihydropyridine-1-carboxylate is sourced from PubChem (CID 129246551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).