tert-butyl N-[5-[(2-chloro-4-pyridinyl)oxy]-4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]carbamate

C19H19ClN4O3S — CID 169196590

IUPACtert-butyl N-[5-[(2-chloro-4-pyridinyl)oxy]-4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]carbamate
SMILESCc1cccc(-c2nc(NC(=O)OC(C)(C)C)sc2Oc2ccnc(Cl)c2)n1
InChIInChI=1S/C19H19ClN4O3S/c1-11-6-5-7-13(22-11)15-16(26-12-8-9-21-14(20)10-12)28-17(23-15)24-18(25)27-19(2,3)4/h5-10H,1-4H3,(H,23,24,25)
InChIKeyBWHUBEMMFSIWQT-UHFFFAOYSA-N
MW418.91 g/mol
LogP5.70
Rot. Bonds4

About tert-butyl N-[5-[(2-chloro-4-pyridinyl)oxy]-4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]carbamate

tert-butyl N-[5-[(2-chloro-4-pyridinyl)oxy]-4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]carbamate (PubChem CID 169196590) has the molecular formula C19H19ClN4O3S and a molecular weight of 418.91 g/mol. Its IUPAC name is tert-butyl N-[5-[(2-chloro-4-pyridinyl)oxy]-4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(2-chloro-4-pyridinyl)oxy]-4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]carbamate
PubChem CID169196590
Molecular FormulaC19H19ClN4O3S
Molecular Weight418.91 g/mol
Exact Mass418.09
IUPAC Nametert-butyl N-[5-[(2-chloro-4-pyridinyl)oxy]-4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]carbamate
SMILESCc1cccc(-c2nc(NC(=O)OC(C)(C)C)sc2Oc2ccnc(Cl)c2)n1
InChIInChI=1S/C19H19ClN4O3S/c1-11-6-5-7-13(22-11)15-16(26-12-8-9-21-14(20)10-12)28-17(23-15)24-18(25)27-19(2,3)4/h5-10H,1-4H3,(H,23,24,25)
InChIKeyBWHUBEMMFSIWQT-UHFFFAOYSA-N
XLogP5.70
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.91
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(2-chloro-4-pyridinyl)oxy]-4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[(2-chloro-4-pyridinyl)oxy]-4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]carbamate (CID 169196590) is tert-butyl N-[5-[(2-chloro-4-pyridinyl)oxy]-4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(2-chloro-4-pyridinyl)oxy]-4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(2-chloro-4-pyridinyl)oxy]-4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]carbamate is Cc1cccc(-c2nc(NC(=O)OC(C)(C)C)sc2Oc2ccnc(Cl)c2)n1.
What is the InChIKey of tert-butyl N-[5-[(2-chloro-4-pyridinyl)oxy]-4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]carbamate?
The InChIKey is BWHUBEMMFSIWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O3S/c1-11-6-5-7-13(22-11)15-16(26-12-8-9-21-14(20)10-12)28-17(23-15)24-18(25)27-19(2,3)4/h5-10H,1-4H3,(H,23,24,25).
What are the key properties of tert-butyl N-[5-[(2-chloro-4-pyridinyl)oxy]-4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[5-[(2-chloro-4-pyridinyl)oxy]-4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]carbamate has a molecular weight of 418.91 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(2-chloro-4-pyridinyl)oxy]-4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 169196590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).