methyl 3-[[(1R)-6-[methyl-(2-methyl-1,3-thiazol-4-yl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate

C23H26N4O2S — CID 118598021

IUPACmethyl 3-[[(1R)-6-[methyl-(2-methyl-1,3-thiazol-4-yl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1NC[C@@H]1CCCc2cc(N(C)c3csc(C)n3)ccc21
InChIInChI=1S/C23H26N4O2S/c1-15-26-22(14-30-15)27(2)18-7-8-19-16(11-18)5-4-6-17(19)12-25-21-13-24-10-9-20(21)23(28)29-3/h7-11,13-14,17,25H,4-6,12H2,1-3H3/t17-/m0/s1
InChIKeyPFCOEIXLJVKVJV-KRWDZBQOSA-N
MW422.55 g/mol
LogP4.93
Rot. Bonds6

About methyl 3-[[(1R)-6-[methyl-(2-methyl-1,3-thiazol-4-yl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate

methyl 3-[[(1R)-6-[methyl-(2-methyl-1,3-thiazol-4-yl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate (PubChem CID 118598021) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is methyl 3-[[(1R)-6-[methyl-(2-methyl-1,3-thiazol-4-yl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(1R)-6-[methyl-(2-methyl-1,3-thiazol-4-yl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate
PubChem CID118598021
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Namemethyl 3-[[(1R)-6-[methyl-(2-methyl-1,3-thiazol-4-yl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1NC[C@@H]1CCCc2cc(N(C)c3csc(C)n3)ccc21
InChIInChI=1S/C23H26N4O2S/c1-15-26-22(14-30-15)27(2)18-7-8-19-16(11-18)5-4-6-17(19)12-25-21-13-24-10-9-20(21)23(28)29-3/h7-11,13-14,17,25H,4-6,12H2,1-3H3/t17-/m0/s1
InChIKeyPFCOEIXLJVKVJV-KRWDZBQOSA-N
XLogP4.93
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1R)-6-[methyl-(2-methyl-1,3-thiazol-4-yl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate?
The IUPAC name of methyl 3-[[(1R)-6-[methyl-(2-methyl-1,3-thiazol-4-yl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate (CID 118598021) is methyl 3-[[(1R)-6-[methyl-(2-methyl-1,3-thiazol-4-yl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate.
What is the SMILES notation for methyl 3-[[(1R)-6-[methyl-(2-methyl-1,3-thiazol-4-yl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate?
The canonical SMILES for methyl 3-[[(1R)-6-[methyl-(2-methyl-1,3-thiazol-4-yl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate is COC(=O)c1ccncc1NC[C@@H]1CCCc2cc(N(C)c3csc(C)n3)ccc21.
What is the InChIKey of methyl 3-[[(1R)-6-[methyl-(2-methyl-1,3-thiazol-4-yl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate?
The InChIKey is PFCOEIXLJVKVJV-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-15-26-22(14-30-15)27(2)18-7-8-19-16(11-18)5-4-6-17(19)12-25-21-13-24-10-9-20(21)23(28)29-3/h7-11,13-14,17,25H,4-6,12H2,1-3H3/t17-/m0/s1.
What are the key properties of methyl 3-[[(1R)-6-[methyl-(2-methyl-1,3-thiazol-4-yl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate?
methyl 3-[[(1R)-6-[methyl-(2-methyl-1,3-thiazol-4-yl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate has a molecular weight of 422.55 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(1R)-6-[methyl-(2-methyl-1,3-thiazol-4-yl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate is sourced from PubChem (CID 118598021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).