tert-butyl 4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C25H28FN5O3S — CID 44600384

IUPACtert-butyl 4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCNC(=O)Nc1nc2c(F)c(C3=CCN(C(=O)OC(C)(C)C)CC3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C25H28FN5O3S/c1-5-27-22(32)30-23-29-20-19(26)16(14-17(21(20)35-23)18-8-6-7-11-28-18)15-9-12-31(13-10-15)24(33)34-25(2,3)4/h6-9,11,14H,5,10,12-13H2,1-4H3,(H2,27,29,30,32)
InChIKeyPBEMKZGJUSKQIO-UHFFFAOYSA-N
MW497.60 g/mol
LogP5.66
Rot. Bonds4

About tert-butyl 4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 44600384) has the molecular formula C25H28FN5O3S and a molecular weight of 497.60 g/mol. Its IUPAC name is tert-butyl 4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID44600384
Molecular FormulaC25H28FN5O3S
Molecular Weight497.60 g/mol
Exact Mass497.19
IUPAC Nametert-butyl 4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCNC(=O)Nc1nc2c(F)c(C3=CCN(C(=O)OC(C)(C)C)CC3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C25H28FN5O3S/c1-5-27-22(32)30-23-29-20-19(26)16(14-17(21(20)35-23)18-8-6-7-11-28-18)15-9-12-31(13-10-15)24(33)34-25(2,3)4/h6-9,11,14H,5,10,12-13H2,1-4H3,(H2,27,29,30,32)
InChIKeyPBEMKZGJUSKQIO-UHFFFAOYSA-N
XLogP5.66
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 44600384) is tert-butyl 4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CCNC(=O)Nc1nc2c(F)c(C3=CCN(C(=O)OC(C)(C)C)CC3)cc(-c3ccccn3)c2s1.
What is the InChIKey of tert-butyl 4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is PBEMKZGJUSKQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O3S/c1-5-27-22(32)30-23-29-20-19(26)16(14-17(21(20)35-23)18-8-6-7-11-28-18)15-9-12-31(13-10-15)24(33)34-25(2,3)4/h6-9,11,14H,5,10,12-13H2,1-4H3,(H2,27,29,30,32).
What are the key properties of tert-butyl 4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 497.60 g/mol, XLogP of 5.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 44600384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).