tert-butyl 2-amino-4-[2-(phenylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]-1,3-thiazol-1-ium-1-carboxylate

C22H22N5O3S+ — CID 172860385

IUPACtert-butyl 2-amino-4-[2-(phenylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]-1,3-thiazol-1-ium-1-carboxylate
SMILESCC(C)(C)OC(=O)[s+]1cc(-c2ccc3nc(C(=O)Nc4ccccc4)cn3c2)nc1N
InChIInChI=1S/C22H21N5O3S/c1-22(2,3)30-21(29)31-13-17(26-20(31)23)14-9-10-18-25-16(12-27(18)11-14)19(28)24-15-7-5-4-6-8-15/h4-13H,1-3H3,(H2-,23,24,26,28)/p+1
InChIKeyZGQWPNXPTJNISA-UHFFFAOYSA-O
MW436.52 g/mol
LogP4.76
Rot. Bonds4

About tert-butyl 2-amino-4-[2-(phenylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]-1,3-thiazol-1-ium-1-carboxylate

tert-butyl 2-amino-4-[2-(phenylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]-1,3-thiazol-1-ium-1-carboxylate (PubChem CID 172860385) has the molecular formula C22H22N5O3S+ and a molecular weight of 436.52 g/mol. Its IUPAC name is tert-butyl 2-amino-4-[2-(phenylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]-1,3-thiazol-1-ium-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-amino-4-[2-(phenylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]-1,3-thiazol-1-ium-1-carboxylate
PubChem CID172860385
Molecular FormulaC22H22N5O3S+
Molecular Weight436.52 g/mol
Exact Mass436.14
IUPAC Nametert-butyl 2-amino-4-[2-(phenylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]-1,3-thiazol-1-ium-1-carboxylate
SMILESCC(C)(C)OC(=O)[s+]1cc(-c2ccc3nc(C(=O)Nc4ccccc4)cn3c2)nc1N
InChIInChI=1S/C22H21N5O3S/c1-22(2,3)30-21(29)31-13-17(26-20(31)23)14-9-10-18-25-16(12-27(18)11-14)19(28)24-15-7-5-4-6-8-15/h4-13H,1-3H3,(H2-,23,24,26,28)/p+1
InChIKeyZGQWPNXPTJNISA-UHFFFAOYSA-O
XLogP4.76
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-4-[2-(phenylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]-1,3-thiazol-1-ium-1-carboxylate?
The IUPAC name of tert-butyl 2-amino-4-[2-(phenylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]-1,3-thiazol-1-ium-1-carboxylate (CID 172860385) is tert-butyl 2-amino-4-[2-(phenylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]-1,3-thiazol-1-ium-1-carboxylate.
What is the SMILES notation for tert-butyl 2-amino-4-[2-(phenylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]-1,3-thiazol-1-ium-1-carboxylate?
The canonical SMILES for tert-butyl 2-amino-4-[2-(phenylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]-1,3-thiazol-1-ium-1-carboxylate is CC(C)(C)OC(=O)[s+]1cc(-c2ccc3nc(C(=O)Nc4ccccc4)cn3c2)nc1N.
What is the InChIKey of tert-butyl 2-amino-4-[2-(phenylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]-1,3-thiazol-1-ium-1-carboxylate?
The InChIKey is ZGQWPNXPTJNISA-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H21N5O3S/c1-22(2,3)30-21(29)31-13-17(26-20(31)23)14-9-10-18-25-16(12-27(18)11-14)19(28)24-15-7-5-4-6-8-15/h4-13H,1-3H3,(H2-,23,24,26,28)/p+1.
What are the key properties of tert-butyl 2-amino-4-[2-(phenylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]-1,3-thiazol-1-ium-1-carboxylate?
tert-butyl 2-amino-4-[2-(phenylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]-1,3-thiazol-1-ium-1-carboxylate has a molecular weight of 436.52 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-4-[2-(phenylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]-1,3-thiazol-1-ium-1-carboxylate is sourced from PubChem (CID 172860385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).