ethyl 4-methyl-2-[[4-[methyl(pyridin-3-ylmethyl)amino]-6-morpholin-4-yl-2-pyridinyl]methylamino]-1,3-thiazole-5-carboxylate

C24H30N6O3S — CID 90831831

IUPACethyl 4-methyl-2-[[4-[methyl(pyridin-3-ylmethyl)amino]-6-morpholin-4-yl-2-pyridinyl]methylamino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NCc2cc(N(C)Cc3cccnc3)cc(N3CCOCC3)n2)nc1C
InChIInChI=1S/C24H30N6O3S/c1-4-33-23(31)22-17(2)27-24(34-22)26-15-19-12-20(29(3)16-18-6-5-7-25-14-18)13-21(28-19)30-8-10-32-11-9-30/h5-7,12-14H,4,8-11,15-16H2,1-3H3,(H,26,27)
InChIKeyXCFQTECBZJZJKI-UHFFFAOYSA-N
MW482.61 g/mol
LogP3.50
Rot. Bonds9

About ethyl 4-methyl-2-[[4-[methyl(pyridin-3-ylmethyl)amino]-6-morpholin-4-yl-2-pyridinyl]methylamino]-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-[[4-[methyl(pyridin-3-ylmethyl)amino]-6-morpholin-4-yl-2-pyridinyl]methylamino]-1,3-thiazole-5-carboxylate (PubChem CID 90831831) has the molecular formula C24H30N6O3S and a molecular weight of 482.61 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[4-[methyl(pyridin-3-ylmethyl)amino]-6-morpholin-4-yl-2-pyridinyl]methylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[[4-[methyl(pyridin-3-ylmethyl)amino]-6-morpholin-4-yl-2-pyridinyl]methylamino]-1,3-thiazole-5-carboxylate
PubChem CID90831831
Molecular FormulaC24H30N6O3S
Molecular Weight482.61 g/mol
Exact Mass482.21
IUPAC Nameethyl 4-methyl-2-[[4-[methyl(pyridin-3-ylmethyl)amino]-6-morpholin-4-yl-2-pyridinyl]methylamino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NCc2cc(N(C)Cc3cccnc3)cc(N3CCOCC3)n2)nc1C
InChIInChI=1S/C24H30N6O3S/c1-4-33-23(31)22-17(2)27-24(34-22)26-15-19-12-20(29(3)16-18-6-5-7-25-14-18)13-21(28-19)30-8-10-32-11-9-30/h5-7,12-14H,4,8-11,15-16H2,1-3H3,(H,26,27)
InChIKeyXCFQTECBZJZJKI-UHFFFAOYSA-N
XLogP3.50
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[[4-[methyl(pyridin-3-ylmethyl)amino]-6-morpholin-4-yl-2-pyridinyl]methylamino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[[4-[methyl(pyridin-3-ylmethyl)amino]-6-morpholin-4-yl-2-pyridinyl]methylamino]-1,3-thiazole-5-carboxylate (CID 90831831) is ethyl 4-methyl-2-[[4-[methyl(pyridin-3-ylmethyl)amino]-6-morpholin-4-yl-2-pyridinyl]methylamino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[[4-[methyl(pyridin-3-ylmethyl)amino]-6-morpholin-4-yl-2-pyridinyl]methylamino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[[4-[methyl(pyridin-3-ylmethyl)amino]-6-morpholin-4-yl-2-pyridinyl]methylamino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NCc2cc(N(C)Cc3cccnc3)cc(N3CCOCC3)n2)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[[4-[methyl(pyridin-3-ylmethyl)amino]-6-morpholin-4-yl-2-pyridinyl]methylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is XCFQTECBZJZJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O3S/c1-4-33-23(31)22-17(2)27-24(34-22)26-15-19-12-20(29(3)16-18-6-5-7-25-14-18)13-21(28-19)30-8-10-32-11-9-30/h5-7,12-14H,4,8-11,15-16H2,1-3H3,(H,26,27).
What are the key properties of ethyl 4-methyl-2-[[4-[methyl(pyridin-3-ylmethyl)amino]-6-morpholin-4-yl-2-pyridinyl]methylamino]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[[4-[methyl(pyridin-3-ylmethyl)amino]-6-morpholin-4-yl-2-pyridinyl]methylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 482.61 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[[4-[methyl(pyridin-3-ylmethyl)amino]-6-morpholin-4-yl-2-pyridinyl]methylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 90831831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).