tert-butyl 4-[3-[4-(1,3-benzothiazol-2-ylamino)-3-fluorophenoxy]pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C27H26FN5O3S — CID 59351362

IUPACtert-butyl 4-[3-[4-(1,3-benzothiazol-2-ylamino)-3-fluorophenoxy]pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)c(F)c2)CC1
InChIInChI=1S/C27H26FN5O3S/c1-27(2,3)36-26(34)33-14-10-17(11-15-33)23-24(30-13-12-29-23)35-18-8-9-20(19(28)16-18)31-25-32-21-6-4-5-7-22(21)37-25/h4-10,12-13,16H,11,14-15H2,1-3H3,(H,31,32)
InChIKeyRYHUNAYGLCGAKL-UHFFFAOYSA-N
MW519.60 g/mol
LogP6.79
Rot. Bonds5

About tert-butyl 4-[3-[4-(1,3-benzothiazol-2-ylamino)-3-fluorophenoxy]pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[3-[4-(1,3-benzothiazol-2-ylamino)-3-fluorophenoxy]pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 59351362) has the molecular formula C27H26FN5O3S and a molecular weight of 519.60 g/mol. Its IUPAC name is tert-butyl 4-[3-[4-(1,3-benzothiazol-2-ylamino)-3-fluorophenoxy]pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[4-(1,3-benzothiazol-2-ylamino)-3-fluorophenoxy]pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID59351362
Molecular FormulaC27H26FN5O3S
Molecular Weight519.60 g/mol
Exact Mass519.17
IUPAC Nametert-butyl 4-[3-[4-(1,3-benzothiazol-2-ylamino)-3-fluorophenoxy]pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)c(F)c2)CC1
InChIInChI=1S/C27H26FN5O3S/c1-27(2,3)36-26(34)33-14-10-17(11-15-33)23-24(30-13-12-29-23)35-18-8-9-20(19(28)16-18)31-25-32-21-6-4-5-7-22(21)37-25/h4-10,12-13,16H,11,14-15H2,1-3H3,(H,31,32)
InChIKeyRYHUNAYGLCGAKL-UHFFFAOYSA-N
XLogP6.79
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.60
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[4-(1,3-benzothiazol-2-ylamino)-3-fluorophenoxy]pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[4-(1,3-benzothiazol-2-ylamino)-3-fluorophenoxy]pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 59351362) is tert-butyl 4-[3-[4-(1,3-benzothiazol-2-ylamino)-3-fluorophenoxy]pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[4-(1,3-benzothiazol-2-ylamino)-3-fluorophenoxy]pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[4-(1,3-benzothiazol-2-ylamino)-3-fluorophenoxy]pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)c(F)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-[4-(1,3-benzothiazol-2-ylamino)-3-fluorophenoxy]pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is RYHUNAYGLCGAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O3S/c1-27(2,3)36-26(34)33-14-10-17(11-15-33)23-24(30-13-12-29-23)35-18-8-9-20(19(28)16-18)31-25-32-21-6-4-5-7-22(21)37-25/h4-10,12-13,16H,11,14-15H2,1-3H3,(H,31,32).
What are the key properties of tert-butyl 4-[3-[4-(1,3-benzothiazol-2-ylamino)-3-fluorophenoxy]pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[3-[4-(1,3-benzothiazol-2-ylamino)-3-fluorophenoxy]pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 519.60 g/mol, XLogP of 6.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[4-(1,3-benzothiazol-2-ylamino)-3-fluorophenoxy]pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 59351362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).