tert-butyl 4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C28H28N4O3S — CID 59327027

IUPACtert-butyl 4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C28H28N4O3S/c1-28(2,3)35-27(33)32-17-14-19(15-18-32)22-7-6-16-29-25(22)34-21-12-10-20(11-13-21)30-26-31-23-8-4-5-9-24(23)36-26/h4-14,16H,15,17-18H2,1-3H3,(H,30,31)
InChIKeyRMOSFJQDFGZRHF-UHFFFAOYSA-N
MW500.62 g/mol
LogP7.25
Rot. Bonds5

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

tert-butyl 4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 59327027) has the molecular formula C28H28N4O3S and a molecular weight of 500.62 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID59327027
Molecular FormulaC28H28N4O3S
Molecular Weight500.62 g/mol
Exact Mass500.19
IUPAC Nametert-butyl 4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C28H28N4O3S/c1-28(2,3)35-27(33)32-17-14-19(15-18-32)22-7-6-16-29-25(22)34-21-12-10-20(11-13-21)30-26-31-23-8-4-5-9-24(23)36-26/h4-14,16H,15,17-18H2,1-3H3,(H,30,31)
InChIKeyRMOSFJQDFGZRHF-UHFFFAOYSA-N
XLogP7.25
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.62
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 59327027) is tert-butyl 4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is RMOSFJQDFGZRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3S/c1-28(2,3)35-27(33)32-17-14-19(15-18-32)22-7-6-16-29-25(22)34-21-12-10-20(11-13-21)30-26-31-23-8-4-5-9-24(23)36-26/h4-14,16H,15,17-18H2,1-3H3,(H,30,31).
What are the key properties of tert-butyl 4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 500.62 g/mol, XLogP of 7.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 59327027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).