methyl 2-[[6-[4-(1-methylimidazol-4-yl)sulfonylmorpholin-2-yl]-2-pyridinyl]amino]-1,3-thiazole-5-carboxylate

C18H20N6O5S2 — CID 132779801

IUPACmethyl 2-[[6-[4-(1-methylimidazol-4-yl)sulfonylmorpholin-2-yl]-2-pyridinyl]amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(Nc2cccc(C3CN(S(=O)(=O)c4cn(C)cn4)CCO3)n2)s1
InChIInChI=1S/C18H20N6O5S2/c1-23-10-16(20-11-23)31(26,27)24-6-7-29-13(9-24)12-4-3-5-15(21-12)22-18-19-8-14(30-18)17(25)28-2/h3-5,8,10-11,13H,6-7,9H2,1-2H3,(H,19,21,22)
InChIKeyMCAJYJAUSVNRCF-UHFFFAOYSA-N
MW464.53 g/mol
LogP1.56
Rot. Bonds6

About methyl 2-[[6-[4-(1-methylimidazol-4-yl)sulfonylmorpholin-2-yl]-2-pyridinyl]amino]-1,3-thiazole-5-carboxylate

methyl 2-[[6-[4-(1-methylimidazol-4-yl)sulfonylmorpholin-2-yl]-2-pyridinyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 132779801) has the molecular formula C18H20N6O5S2 and a molecular weight of 464.53 g/mol. Its IUPAC name is methyl 2-[[6-[4-(1-methylimidazol-4-yl)sulfonylmorpholin-2-yl]-2-pyridinyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[6-[4-(1-methylimidazol-4-yl)sulfonylmorpholin-2-yl]-2-pyridinyl]amino]-1,3-thiazole-5-carboxylate
PubChem CID132779801
Molecular FormulaC18H20N6O5S2
Molecular Weight464.53 g/mol
Exact Mass464.09
IUPAC Namemethyl 2-[[6-[4-(1-methylimidazol-4-yl)sulfonylmorpholin-2-yl]-2-pyridinyl]amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(Nc2cccc(C3CN(S(=O)(=O)c4cn(C)cn4)CCO3)n2)s1
InChIInChI=1S/C18H20N6O5S2/c1-23-10-16(20-11-23)31(26,27)24-6-7-29-13(9-24)12-4-3-5-15(21-12)22-18-19-8-14(30-18)17(25)28-2/h3-5,8,10-11,13H,6-7,9H2,1-2H3,(H,19,21,22)
InChIKeyMCAJYJAUSVNRCF-UHFFFAOYSA-N
XLogP1.56
TPSA128.54 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.53
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-[4-(1-methylimidazol-4-yl)sulfonylmorpholin-2-yl]-2-pyridinyl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[[6-[4-(1-methylimidazol-4-yl)sulfonylmorpholin-2-yl]-2-pyridinyl]amino]-1,3-thiazole-5-carboxylate (CID 132779801) is methyl 2-[[6-[4-(1-methylimidazol-4-yl)sulfonylmorpholin-2-yl]-2-pyridinyl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[6-[4-(1-methylimidazol-4-yl)sulfonylmorpholin-2-yl]-2-pyridinyl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[[6-[4-(1-methylimidazol-4-yl)sulfonylmorpholin-2-yl]-2-pyridinyl]amino]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(Nc2cccc(C3CN(S(=O)(=O)c4cn(C)cn4)CCO3)n2)s1.
What is the InChIKey of methyl 2-[[6-[4-(1-methylimidazol-4-yl)sulfonylmorpholin-2-yl]-2-pyridinyl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is MCAJYJAUSVNRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O5S2/c1-23-10-16(20-11-23)31(26,27)24-6-7-29-13(9-24)12-4-3-5-15(21-12)22-18-19-8-14(30-18)17(25)28-2/h3-5,8,10-11,13H,6-7,9H2,1-2H3,(H,19,21,22).
What are the key properties of methyl 2-[[6-[4-(1-methylimidazol-4-yl)sulfonylmorpholin-2-yl]-2-pyridinyl]amino]-1,3-thiazole-5-carboxylate?
methyl 2-[[6-[4-(1-methylimidazol-4-yl)sulfonylmorpholin-2-yl]-2-pyridinyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 464.53 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-[4-(1-methylimidazol-4-yl)sulfonylmorpholin-2-yl]-2-pyridinyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 132779801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).