5-[2-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-3-methyl-2-sulfanylideneimidazolidin-4-one

C21H26ClN5O4S — CID 3503603

IUPAC5-[2-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-3-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCOc1cc(C(=O)N2CCC3(CCN(C(=O)CC4NC(=S)N(C)C4=O)C3)CC2)cc(Cl)n1
InChIInChI=1S/C21H26ClN5O4S/c1-25-19(30)14(23-20(25)32)11-17(28)27-8-5-21(12-27)3-6-26(7-4-21)18(29)13-9-15(22)24-16(10-13)31-2/h9-10,14H,3-8,11-12H2,1-2H3,(H,23,32)
InChIKeyBPLUFXKDNGLKGP-UHFFFAOYSA-N
MW479.99 g/mol
LogP1.30
Rot. Bonds4

About 5-[2-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-3-methyl-2-sulfanylideneimidazolidin-4-one

5-[2-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-3-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 3503603) has the molecular formula C21H26ClN5O4S and a molecular weight of 479.99 g/mol. Its IUPAC name is 5-[2-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-3-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-[2-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-3-methyl-2-sulfanylideneimidazolidin-4-one
PubChem CID3503603
Molecular FormulaC21H26ClN5O4S
Molecular Weight479.99 g/mol
Exact Mass479.14
IUPAC Name5-[2-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-3-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCOc1cc(C(=O)N2CCC3(CCN(C(=O)CC4NC(=S)N(C)C4=O)C3)CC2)cc(Cl)n1
InChIInChI=1S/C21H26ClN5O4S/c1-25-19(30)14(23-20(25)32)11-17(28)27-8-5-21(12-27)3-6-26(7-4-21)18(29)13-9-15(22)24-16(10-13)31-2/h9-10,14H,3-8,11-12H2,1-2H3,(H,23,32)
InChIKeyBPLUFXKDNGLKGP-UHFFFAOYSA-N
XLogP1.30
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.99
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-3-methyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-[2-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-3-methyl-2-sulfanylideneimidazolidin-4-one (CID 3503603) is 5-[2-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-3-methyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-[2-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-3-methyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-[2-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-3-methyl-2-sulfanylideneimidazolidin-4-one is COc1cc(C(=O)N2CCC3(CCN(C(=O)CC4NC(=S)N(C)C4=O)C3)CC2)cc(Cl)n1.
What is the InChIKey of 5-[2-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-3-methyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is BPLUFXKDNGLKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O4S/c1-25-19(30)14(23-20(25)32)11-17(28)27-8-5-21(12-27)3-6-26(7-4-21)18(29)13-9-15(22)24-16(10-13)31-2/h9-10,14H,3-8,11-12H2,1-2H3,(H,23,32).
What are the key properties of 5-[2-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-3-methyl-2-sulfanylideneimidazolidin-4-one?
5-[2-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-3-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 479.99 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-3-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 3503603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).